4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide (CHEM045532)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:24:07 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045532
Identification
Common Name4-[[5-[[[4-(aminocarbonyl)phenyl]amino]carbonyl]-2-methoxyphenyl]azo]-N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-4-(2-{5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}hydrazin-1-ylidene)-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC34H28ClN5O7
Average Molecular Mass654.080 g/mol
Monoisotopic Mass653.168 g/mol
CAS Registry Number59487-23-9
IUPAC Name(4E)-4-(2-{5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}hydrazin-1-ylidene)-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4E)-4-(2-{5-[(4-carbamoylphenyl)carbamoyl]-2-methoxyphenyl}hydrazin-1-ylidene)-N-(5-chloro-2,4-dimethoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCOC1=CC(OC)=C(C=C1Cl)N=C(O)C1=CC2=CC=CC=C2\C(=N/NC2=C(OC)C=CC(=C2)C(=O)NC2=CC=C(C=C2)C(N)=O)C1=O
InChI IdentifierInChI=1S/C34H28ClN5O7/c1-45-27-13-10-20(33(43)37-21-11-8-18(9-12-21)32(36)42)15-26(27)39-40-30-22-7-5-4-6-19(22)14-23(31(30)41)34(44)38-25-16-24(35)28(46-2)17-29(25)47-3/h4-17,39H,1-3H3,(H2,36,42)(H,37,43)(H,38,44)/b40-30+
InChI KeyVITGLXQQMBOIOD-QSWGGJQDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • 2-naphthalenecarboxylic acid or derivatives
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Naphthalene
  • Methoxyaniline
  • Benzoic acid or derivatives
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Benzoyl
  • Anisole
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Hydrazone
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility0.001 g/LALOGPS
logP4.94ALOGPS
logP5.95ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)1.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area173.93 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity181.82 m³·mol⁻¹ChemAxon
Polarizability68.28 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-0f79-0211019000-7ee7e1e38a63e6c6ee9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0419102000-42aa45c02c0f77028a69Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05a9-0915100000-036ce6f87f8949f9f777Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0112009000-da589ddfc2d18c206354Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-2552329000-2542cea7e59e813faa1aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-3944000000-56fbab4381f321423aecSpectrum
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 ID6093380
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available