8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl benzoate

• ChemBase ID: 189211
• Molecular Formular: C19H14O5
• Molecular Mass: 322.31146
• Monoisotopic Mass: 322.08412355
• SMILES: c12c(c(OC(=O)c3ccccc3)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c(C(=O)C)c(cc2)OC(=O)c1ccccc1
• InChI: InChI=1S/C19H14O5/c1-11-10-16(21)24-18-14(11)8-9-15(17(18)12(2)20)23-19(22)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: DODFXUYTPMXGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl benzoate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl benzoate

Database IDs

• PubChem SID: 164245121
• PubChem CID: 904759

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.76122
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3018372
• LogD (pH = 7.4): 3.3018372
• Log P: 3.3018372
• Molar Refractivity: 88.0363 cm^3
• Polarizability: 33.437317 Å^3
• Polar Surface Area: 69.67 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds