7-[(4-chlorophenyl)methoxy]-8-[(1E)-1-(hydroxyimino)ethyl]-4-methyl-2H-chromen-2-one

• ChemBase ID: 189132
• Molecular Formular: C19H16ClNO4
• Molecular Mass: 357.78764
• Monoisotopic Mass: 357.07678568
• SMILES: c12c(/C(=N/O)/C)c(OCc3ccc(Cl)cc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O/N=C(/c1c(OCc2ccc(cc2)Cl)ccc2c1oc(=O)cc2C)\C
• InChI: InChI=1S/C19H16ClNO4/c1-11-9-17(22)25-19-15(11)7-8-16(18(19)12(2)21-23)24-10-13-3-5-14(20)6-4-13/h3-9,23H,10H2,1-2H3/b21-12+
• InChIKey: PXMGPMFHBMFSPT-CIAFOILYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-8-[(1E)-1-(hydroxyimino)ethyl]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-8-[(1E)-1-(hydroxyimino)ethyl]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164245042
• PubChem CID: 9587135

CALCULATED PROPERTIES

• Acid pKa: 6.4936924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7789357
• LogD (pH = 7.4): 2.8780925
• Log P: 3.820728
• Molar Refractivity: 95.9357 cm^3
• Polarizability: 36.61844 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds