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

• ChemBase ID: 188770
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: c12c(/C(=N/O)/C)c(OCc3ccccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O/N=C(/c1c(OCc2ccccc2)ccc2c1oc(=O)cc2C)\C
• InChI: InChI=1S/C19H17NO4/c1-12-10-17(21)24-19-15(12)8-9-16(18(19)13(2)20-22)23-11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3/b20-13+
• InChIKey: XQSFXTUFJWPODB-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244680
• PubChem CID: 9557365

CALCULATED PROPERTIES

• Acid pKa: 6.608392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1842213
• LogD (pH = 7.4): 2.3711767
• Log P: 3.2166834
• Molar Refractivity: 91.1309 cm^3
• Polarizability: 34.73696 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Syn/anti (~5:1)
• Classification: Derivatives & analogs of Natural Compounds