butyl 2-[[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]benzoate (CHEM045487)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:20:30 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045487
Identification
Common Namebutyl 2-[[3-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]benzoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-{2-[2-(butoxycarbonyl)phenyl]hydrazin-1-ylidene}-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC29H25N5O5
Average Molecular Mass523.549 g/mol
Monoisotopic Mass523.186 g/mol
CAS Registry Number31778-10-6
IUPAC Name(4Z)-4-{2-[2-(butoxycarbonyl)phenyl]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-(butoxycarbonyl)phenyl]hydrazin-1-ylidene}-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxonaphthalene-2-carboximidic acid
SMILESCCCCOC(=O)C1=CC=CC=C1N\N=C1/C(=O)C(=CC2=CC=CC=C12)C(O)=NC1=CC2=C(C=C1)N=C(O)N2
InChI IdentifierInChI=1S/C29H25N5O5/c1-2-3-14-39-28(37)20-10-6-7-11-22(20)33-34-25-19-9-5-4-8-17(19)15-21(26(25)35)27(36)30-18-12-13-23-24(16-18)32-29(38)31-23/h4-13,15-16,33H,2-3,14H2,1H3,(H,30,36)(H2,31,32,38)/b34-25-
InChI KeySNMWVZNAEWVHML-NQUVTRGKSA-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
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzimidazole
  • N-arylamide
  • Phenylhydrazine
  • Benzoyl
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Imidazole
  • Azole
  • Cyclic ketone
  • Urea
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid ester
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrazone
  • 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 Solubility0.0027 g/LALOGPS
logP5.08ALOGPS
logP7.18ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)3.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.26 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity149.27 m³·mol⁻¹ChemAxon
Polarizability56.68 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, Positivesplash10-05fr-3702390000-97e1c5b122c7ce36ae4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4639000000-e4ddbabd250e7b084b23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0561-4912000000-72c647449ecf50e16412Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2405490000-8d336498291ebb9f59c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-1303910000-5d4b49d5c1713b9c88faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-2911000000-7d98fa4dc92202f2fd28Spectrum
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 ID9577325
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available