2-phenoxyethyl 4-((5-cyano-1,6-dihydro-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)azo)benzoate (CHEM044892)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:39:51 UTC
Update Date2016-11-09 01:23:14 UTC
Accession NumberCHEM044892
Identification
Common Name2-phenoxyethyl 4-((5-cyano-1,6-dihydro-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)azo)benzoate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Phenoxyethyl 4-[2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzoic acidGenerator
Chemical FormulaC23H20N4O5
Average Molecular Mass432.436 g/mol
Monoisotopic Mass432.143 g/mol
CAS Registry Number88938-37-8
IUPAC Name2-phenoxyethyl 4-[2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)diazen-1-yl]benzoate
Traditional Name2-phenoxyethyl 4-[2-(5-cyano-2-hydroxy-1,4-dimethyl-6-oxopyridin-3-yl)diazen-1-yl]benzoate
SMILESCN1C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCCOC2=CC=CC=C2)C(C)=C(C#N)C1=O
InChI IdentifierInChI=1S/C23H20N4O5/c1-15-19(14-24)21(28)27(2)22(29)20(15)26-25-17-10-8-16(9-11-17)23(30)32-13-12-31-18-6-4-3-5-7-18/h3-11,29H,12-13H2,1-2H3
InChI KeyYKAFVGVUDLQIBB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • 3-pyridinecarbonitrile
  • Alkyl aryl ether
  • Dihydropyridine
  • Methylpyridine
  • Hydroxypyridine
  • Pyridinone
  • Hydropyridine
  • Pyridine
  • Heteroaromatic compound
  • Azo compound
  • Carboxylic acid ester
  • Lactam
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.005 g/LALOGPS
logP3.92ALOGPS
logP3.96ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)1.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.58 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity128.35 m³·mol⁻¹ChemAxon
Polarizability45.73 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-05aj-2661900000-54d07fa022a4d2da3673Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-4892400000-e4d895937f36ea73a64bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0292-9320000000-c9359de1fa8957047cedSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01u3-5945500000-0d8e36aafd642feb7e61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9431100000-588059fcba9b00f04262Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9610000000-8a1f4350e296cb583f01Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available