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

• ChemBase ID: 189539
• Molecular Formular: C20H16O6
• Molecular Mass: 352.33744
• Monoisotopic Mass: 352.09468823
• SMILES: c12c(c(OC(=O)c3ccc(cc3)OC)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C20H16O6/c1-11-10-17(22)26-19-15(11)8-9-16(18(19)12(2)21)25-20(23)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3
• InChIKey: RRDCBUTWYFUTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245449
• PubChem CID: 1185329

CALCULATED PROPERTIES

• Acid pKa: 14.761242
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.144166
• LogD (pH = 7.4): 3.1441658
• Log P: 3.144166
• Molar Refractivity: 94.4995 cm^3
• Polarizability: 35.97088 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds