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

• ChemBase ID: 189615
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12c(c(OC(=O)c3ccc(cc3)C)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C20H16O5/c1-11-4-6-14(7-5-11)20(23)24-16-9-8-15-12(2)10-17(22)25-19(15)18(16)13(3)21/h4-10H,1-3H3
• InChIKey: AYESBTJTAYEMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245525
• PubChem CID: 682582

CALCULATED PROPERTIES

• Acid pKa: 14.761233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8152585
• LogD (pH = 7.4): 3.8152585
• Log P: 3.8152585
• Molar Refractivity: 93.0775 cm^3
• Polarizability: 35.199394 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds