2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase ID: 188625
• Molecular Formular: C25H18O6
• Molecular Mass: 414.40682
• Monoisotopic Mass: 414.1103383
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)OC(C(=O)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)C(c1ccccc1)OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H18O6/c1-29-19-13-11-16(12-14-19)22(26)23(17-7-3-2-4-8-17)31-25(28)20-15-18-9-5-6-10-21(18)30-24(20)27/h2-15,23H,1H3
• InChIKey: HUCNDSLMRGOTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-oxo-1-phenylethyl 2-oxochromene-3-carboxylate

Database IDs

• PubChem SID: 164244535
• PubChem CID: 3862670

CALCULATED PROPERTIES

• Acid pKa: 12.767843
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7608104
• LogD (pH = 7.4): 4.760809
• Log P: 4.7608104
• Molar Refractivity: 113.1148 cm^3
• Polarizability: 43.739746 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds