diisopropyl 3,3'-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthylene)azo]]bis[4-methylbenzoate] (CHEM043171)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:39:42 UTC
Update Date2016-11-09 01:22:52 UTC
Accession NumberCHEM043171
Identification
Common Namediisopropyl 3,3'-[(2,5-dichloro-1,4-phenylene)bis[iminocarbonyl(2-hydroxy-3,1-naphthylene)azo]]bis[4-methylbenzoate]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Propan-2-yl 3-{2-[3-({2,5-dichloro-4-[4-(2-{2-methyl-5-[(propan-2-yloxy)carbonyl]phenyl}hydrazin-1-ylidene)-3-oxo-3,4-dihydronaphthalene-2-amido]phenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-methylbenzoic acidGenerator
Chemical FormulaC50H42Cl2N6O8
Average Molecular Mass925.820 g/mol
Monoisotopic Mass924.244 g/mol
CAS Registry Number71566-54-6
IUPAC Namepropan-2-yl 3-{2-[3-({2,5-dichloro-4-[4-(2-{2-methyl-5-[(propan-2-yloxy)carbonyl]phenyl}hydrazin-1-ylidene)-3-oxo-3,4-dihydronaphthalene-2-amido]phenyl}carbamoyl)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-methylbenzoate
Traditional Nameisopropyl 3-[2-(3-{[2,5-dichloro-4-(4-{2-[5-(isopropoxycarbonyl)-2-methylphenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-amido)phenyl]carbamoyl}-2-oxonaphthalen-1-ylidene)hydrazin-1-yl]-4-methylbenzoate
SMILESCC(C)OC(=O)C1=CC(NN=C2C(=O)C(=CC3=CC=CC=C23)C(=O)NC2=CC(Cl)=C(NC(=O)C3=CC4=CC=CC=C4C(=NNC4=C(C)C=CC(=C4)C(=O)OC(C)C)C3=O)C=C2Cl)=C(C)C=C1
InChI IdentifierInChI=1S/C50H42Cl2N6O8/c1-25(2)65-49(63)31-17-15-27(5)39(21-31)55-57-43-33-13-9-7-11-29(33)19-35(45(43)59)47(61)53-41-23-38(52)42(24-37(41)51)54-48(62)36-20-30-12-8-10-14-34(30)44(46(36)60)58-56-40-22-32(18-16-28(40)6)50(64)66-26(3)4/h7-26,55-56H,1-6H3,(H,53,61)(H,54,62)
InChI KeyFLPQMUFRZQDAHP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Anilide
  • Benzoyl
  • N-arylamide
  • Phenylhydrazine
  • 1,4-dichlorobenzene
  • Toluene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Cyclic ketone
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid derivative
  • Hydrazone
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP7.22ALOGPS
logP12.5ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)10.88ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area193.72 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity260.53 m³·mol⁻¹ChemAxon
Polarizability99.66 ųChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0313000259-77f58e1a22f373a90776Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-2203906520-a8927d0599659eba9ceaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-3972001510-c11d12b1d1361557ab41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2401000319-3228c7ff7d6925ee11abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0597-9637060678-05fe7f0d793c8a367502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4901020000-8dad123a4445bbf6f4e9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID99649648
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available