Benzoic acid, 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-[[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthalenyl]azo]-, methyl ester (CHEM013131)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:08:14 UTC
Update Date2016-11-09 01:14:43 UTC
Accession NumberCHEM013131
Identification
Common NameBenzoic acid, 4-[[(2,5-dichlorophenyl)amino]carbonyl]-2-[[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthalenyl]azo]-, methyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-(2-{5-[(2,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-2-(methoxycarbonyl)phenyl}hydrazin-1-ylidene)-N-(2-methoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC33H24Cl2N4O6
Average Molecular Mass643.480 g/mol
Monoisotopic Mass642.107 g/mol
CAS Registry Number61847-48-1
IUPAC Name(4Z)-4-(2-{5-[(2,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-2-(methoxycarbonyl)phenyl}hydrazin-1-ylidene)-N-(2-methoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-4-(2-{5-[(2,5-dichlorophenyl)-C-hydroxycarbonimidoyl]-2-(methoxycarbonyl)phenyl}hydrazin-1-ylidene)-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCOC(=O)C1=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=CC=CC=C2OC)C=C(C=C1)C(O)=NC1=C(Cl)C=CC(Cl)=C1
InChI IdentifierInChI=1S/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,38H,1-2H3,(H,36,42)(H,37,41)/b39-29-
InChI KeyOUHCNDIVBVVGQH-RGINJTCGSA-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
  • Naphthalene
  • Benzoate ester
  • Methoxyaniline
  • Benzoic acid or derivatives
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • 1,4-dichlorobenzene
  • Benzoyl
  • Anisole
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl chloride
  • Vinylogous amide
  • Methyl ester
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • 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 Solubility0.00039 g/LALOGPS
logP5.64ALOGPS
logP9.59ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
pKa (Strongest Basic)1.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area142.17 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity177.4 m³·mol⁻¹ChemAxon
Polarizability66.29 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, Positivesplash10-006x-0204009000-1323c657203bd3bb24e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0691111000-3c32417b3df9324b157bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-0915300000-0255b1372d1155c04578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0104019000-9a18dc2a068360b32083Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0817379000-1509c6168a8a412ab040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pdu-1962000000-1e0619dcfff874bedfdbSpectrum
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 ID9571011
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available