3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide] (CHEM045558)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:26:37 UTC
Update Date2016-11-09 01:23:22 UTC
Accession NumberCHEM045558
Identification
Common Name3,3'-[(2-chloro-5-methyl-p-phenylene)bis[imino(1-acetyl-2-oxoethylene)azo]]bis[4-chloro-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzamide]
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC55H37Cl5F6N8O8
Average Molecular Mass1229.190 g/mol
Monoisotopic Mass1226.108 g/mol
CAS Registry Number79953-85-8
IUPAC Name4-chloro-3-(2-{1-[(5-chloro-4-{2-[2-(2-chloro-5-{[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}phenyl)diazen-1-yl]-3-oxobutanamido}-2-methylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzene-1-carboximidic acid
Traditional Name4-chloro-3-(2-{1-[(5-chloro-4-{2-[2-(2-chloro-5-{[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]-C-hydroxycarbonimidoyl}phenyl)diazen-1-yl]-3-oxobutanamido}-2-methylphenyl)carbamoyl]-2-oxopropyl}diazen-1-yl)-N-[2-(4-chlorophenoxy)-5-(trifluoromethyl)phenyl]benzenecarboximidic acid
SMILESCC(=O)C(N=NC1=C(Cl)C=CC(=C1)C(O)=NC1=C(OC2=CC=C(Cl)C=C2)C=CC(=C1)C(F)(F)F)C(=O)NC1=CC(Cl)=C(NC(=O)C(N=NC2=C(Cl)C=CC(=C2)C(O)=NC2=C(OC3=CC=C(Cl)C=C3)C=CC(=C2)C(F)(F)F)C(C)=O)C=C1C
InChI IdentifierInChI=1S/C55H37Cl5F6N8O8/c1-26-20-41(68-53(80)49(28(3)76)74-72-43-22-30(5-17-38(43)59)51(78)70-45-24-32(55(64,65)66)7-19-47(45)82-36-14-10-34(57)11-15-36)39(60)25-40(26)67-52(79)48(27(2)75)73-71-42-21-29(4-16-37(42)58)50(77)69-44-23-31(54(61,62)63)6-18-46(44)81-35-12-8-33(56)9-13-35/h4-25,48-49H,1-3H3,(H,67,79)(H,68,80)(H,69,77)(H,70,78)
InChI KeyVOCMTGRPDQPZFA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Benzimidazole
  • Phenoxy compound
  • Phenol ether
  • N-arylamide
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Fatty amide
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Azo compound
  • Carboxamide group
  • Ketone
  • Secondary carboxylic acid amide
  • Urea
  • Organoheterocyclic compound
  • Azacycle
  • Ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.0002 g/LALOGPS
logP8.57ALOGPS
logP17ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area225.42 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity304.97 m³·mol⁻¹ChemAxon
Polarizability113.92 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, Positivesplash10-0550-0190221301-4b7d84dc4a591b877baaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052u-4391276317-8ea96306410c44ab7cc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1984563102-68029023fe3495ae987bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0280951800-2a31691772b6553b0b73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1810293400-d0a439246ae080daa4f0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3564922200-ae8ae20dccdc66dcafd9Spectrum
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 ID16131214
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available