2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]- (CHEM012635)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:59:04 UTC
Update Date2016-11-09 01:14:37 UTC
Accession NumberCHEM012635
Identification
Common Name2-Naphthalenecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(4Z)-N-(4-Chloro-2,5-dimethoxyphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC33H27ClN4O6
Average Molecular Mass611.050 g/mol
Monoisotopic Mass610.162 g/mol
CAS Registry Number5280-68-2
IUPAC Name(4Z)-N-(4-chloro-2,5-dimethoxyphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-N-(4-chloro-2,5-dimethoxyphenyl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxonaphthalene-2-carboximidic acid
SMILESCOC1=CC(N=C(O)C2=CC3=CC=CC=C3\C(=N\NC3=C(OC)C=CC(=C3)C(O)=NC3=CC=CC=C3)C2=O)=C(OC)C=C1Cl
InChI IdentifierInChI=1S/C33H27ClN4O6/c1-42-27-14-13-20(32(40)35-21-10-5-4-6-11-21)16-26(27)37-38-30-22-12-8-7-9-19(22)15-23(31(30)39)33(41)36-25-18-28(43-2)24(34)17-29(25)44-3/h4-18,37H,1-3H3,(H,35,40)(H,36,41)/b38-30-
InChI KeyGBDJNEJIVMFTOJ-ZREQDNEKSA-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
  • P-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
  • 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 Solubility0.00069 g/LALOGPS
logP5.5ALOGPS
logP8.02ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area134.33 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity173.49 m³·mol⁻¹ChemAxon
Polarizability64.66 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, Positivesplash10-03di-0322139000-d44077acd1140b06f3daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0619120000-ea6fff51a64a9d1951a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059i-0914100000-24466363f77315c32d14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0023009000-32309bde73cc9de0c6a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0btc-2797386000-7da75df4603fca4d7a5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-3896000000-16ced35d7f9708969278Spectrum
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 ID9575851
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available