8-acetyl-7-(benzyloxy)-4-methyl-2H-chromen-2-one

• ChemBase ID: 188443
• Molecular Formular: C19H16O4
• Molecular Mass: 308.32794
• Monoisotopic Mass: 308.10485899
• SMILES: c12c(c(OCc3ccccc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)OCc1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12-10-17(21)23-19-15(12)8-9-16(18(19)13(2)20)22-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
• InChIKey: GTMRKAQCTHBXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-7-(benzyloxy)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 8-acetyl-7-(benzyloxy)-4-methylchromen-2-one

Database IDs

• PubChem SID: 164244353
• PubChem CID: 848803

CALCULATED PROPERTIES

• Acid pKa: 14.936957
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2072036
• LogD (pH = 7.4): 3.2072036
• Log P: 3.2072036
• Molar Refractivity: 87.3092 cm^3
• Polarizability: 33.38246 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds