2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)- (CHEM012059)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:49:06 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012059
Identification
Common Name2-Naphthalenecarboxamide, 4-[[4-(aminocarbonyl)phenyl]azo]-3-hydroxy-N-(2-methoxyphenyl)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(4-Carbamoylphenyl)hydrazin-1-ylidene]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC25H20N4O4
Average Molecular Mass440.459 g/mol
Monoisotopic Mass440.148 g/mol
CAS Registry Number36968-27-1
IUPAC Name(4Z)-4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-methoxyphenyl)-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4Z)-4-[2-(4-carbamoylphenyl)hydrazin-1-ylidene]-N-(2-methoxyphenyl)-3-oxonaphthalene-2-carboximidic acid
SMILESCOC1=CC=CC=C1N=C(O)C1=CC2=CC=CC=C2\C(=N\NC2=CC=C(C=C2)C(N)=O)C1=O
InChI IdentifierInChI=1S/C25H20N4O4/c1-33-21-9-5-4-8-20(21)27-25(32)19-14-16-6-2-3-7-18(16)22(23(19)30)29-28-17-12-10-15(11-13-17)24(26)31/h2-14,28H,1H3,(H2,26,31)(H,27,32)/b29-22-
InChI KeyTXUYHEFIZXRHFX-IADYIPOJSA-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
  • Methoxyaniline
  • Anilide
  • Benzoic acid or derivatives
  • Benzamide
  • Phenoxy compound
  • Methoxybenzene
  • N-arylamide
  • Phenylhydrazine
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Primary 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
  • 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 Solubility0.0022 g/LALOGPS
logP3.57ALOGPS
logP4.76ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)1.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity128.55 m³·mol⁻¹ChemAxon
Polarizability46.87 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0201900000-e861f889b9bc2dc77ecaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0491100000-2e483ba64e2631801c77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00e9-0930000000-4023781f430f07b7b8b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0200900000-12f76a037fe6860af611Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000m-3925800000-64a26f0f9c1db9fa2bc6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9710000000-0263b7bfd762ca98918eSpectrum
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 ID9577334
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available