N-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide (CHEM045548)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:25:31 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045548
Identification
Common NameN-(5-chloro-2-methylphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(4Z)-N-(5-Chloro-2-methylphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC32H25ClN4O4
Average Molecular Mass565.030 g/mol
Monoisotopic Mass564.156 g/mol
CAS Registry Number68227-78-1
IUPAC Name(4Z)-N-(5-chloro-2-methylphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-N-(5-chloro-2-methylphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-carboximidic acid
SMILESCOC1=C(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C(O)=NC2=C(C)C=CC(Cl)=C2)C=C(C=C1)C(O)=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C32H25ClN4O4/c1-19-12-14-22(33)18-26(19)35-32(40)25-16-20-8-6-7-11-24(20)29(30(25)38)37-36-27-17-21(13-15-28(27)41-2)31(39)34-23-9-4-3-5-10-23/h3-18,36H,1-2H3,(H,34,39)(H,35,40)/b37-29-
InChI KeyXBIDLTIKWLPFIC-GPFIVKHLSA-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
  • Methoxyaniline
  • Benzoic acid or derivatives
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Benzoyl
  • Anisole
  • Toluene
  • Halobenzene
  • Chlorobenzene
  • Alkyl aryl ether
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Secondary 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 Solubility0.00048 g/LALOGPS
logP5.7ALOGPS
logP8.51ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)2.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area115.87 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity165.61 m³·mol⁻¹ChemAxon
Polarizability60.64 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, Positivesplash10-014i-0321090000-fa9732cb33c1990b4fa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0590100000-1a3bcfbb19f8780105f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bc-0911000000-c384ff22db9ae713191eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0014090000-ba9ba36a5887d5783128Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xv-1746190000-3bbc1d7ba4b9c31d9e03Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-1941000000-aac8a4366984e2070721Spectrum
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 ID9576495
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available