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

• ChemBase ID: 189314
• Molecular Formular: C20H16O5
• Molecular Mass: 336.33804
• Monoisotopic Mass: 336.09977361
• SMILES: c12c(c(OC(=O)c3ccccc3)ccc1c(cc(=O)o2)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(ccc2c1oc(=O)cc2C)OC(=O)c1ccccc1
• InChI: InChI=1S/C20H16O5/c1-3-15(21)18-16(24-20(23)13-7-5-4-6-8-13)10-9-14-12(2)11-17(22)25-19(14)18/h4-11H,3H2,1-2H3
• InChIKey: PRGVBBQYSOGVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245224
• PubChem CID: 904811

CALCULATED PROPERTIES

• Acid pKa: 15.34869
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.002373
• LogD (pH = 7.4): 4.002373
• Log P: 4.002373
• Molar Refractivity: 92.6632 cm^3
• Polarizability: 35.275177 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds