4-[(2,5-dichlorophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxynaphthalene-2-carboxamide (CHEM045395)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:13:04 UTC
Update Date2016-11-09 01:23:20 UTC
Accession NumberCHEM045395
Identification
Common Name4-[(2,5-dichlorophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxynaphthalene-2-carboxamide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(2,5-Dichlorophenyl)hydrazin-1-ylidene]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC24H15Cl2N5O3
Average Molecular Mass492.320 g/mol
Monoisotopic Mass491.055 g/mol
CAS Registry Number6992-11-6
IUPAC Name(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxonaphthalene-2-carboximidic acid
SMILESOC(=NC1=CC2=C(C=C1)N=C(O)N2)C1=CC2=CC=CC=C2\C(=N\NC2=C(Cl)C=CC(Cl)=C2)C1=O
InChI IdentifierInChI=1S/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,30H,(H,27,33)(H2,28,29,34)/b31-21-
InChI KeyRDSIMJMOMMJYEH-YQYKVWLJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Benzimidazole
  • N-arylamide
  • Phenylhydrazine
  • 1,4-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Cyclic ketone
  • Urea
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Hydrazone
  • 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 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 Solubility0.0026 g/LALOGPS
logP5.13ALOGPS
logP6.3ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)2.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area122.96 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.98 m³·mol⁻¹ChemAxon
Polarizability49.67 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0301900000-a0852406e18d1b6c8855Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6s-0739000000-0862912963b35b5bafc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-0901000000-d1729803566aa01cb376Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0201900000-99426af95ccf637cb2e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0596-0904800000-d82d3f7d65a1cf89e46fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-0900000000-37be86c89cf49a38e68eSpectrum
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 ID9575952
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available