N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]naphthalene-2-carboxamide (CHEM045410)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:14:15 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045410
Identification
Common NameN-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-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
SynonymsNot Available
Chemical FormulaC32H24N6O5
Average Molecular Mass572.581 g/mol
Monoisotopic Mass572.181 g/mol
CAS Registry Number12225-06-8
IUPAC Name(4Z)-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-4-{2-[2-methoxy-5-(phenyl-C-hydroxycarbonimidoyl)phenyl]hydrazin-1-ylidene}-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-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=CC3=C(C=C2)N=C(O)N3)C=C(C=C1)C(O)=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,37H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)/b38-28-
InChI KeyFUKXNOBSWGZIKZ-AWYAZMPSSA-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
  • Benzimidazole
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Cyclic ketone
  • Urea
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Hydrazone
  • Ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility0.0036 g/LALOGPS
logP4.98ALOGPS
logP6.84ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.98ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164.78 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity166.13 m³·mol⁻¹ChemAxon
Polarizability61.35 ųChemAxon
Number of Rings6ChemAxon
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, Positivesplash10-00di-0321090000-868be59710a9cb980bb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-1749110000-50c2d2d236f5d72c4da5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059t-0902000000-f16488d60b2553426443Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0014090000-155d36ddcc46adb0daedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-3847390000-e10ca5bab11d84435516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-2931000000-78922cecec2bbc7b1798Spectrum
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 ID9575973
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available