methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate

• ChemBase ID: 219995
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(CC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1cc(=O)oc2c1ccc(c2)OC)CC(=O)c1ccccc1
• InChI: InChI=1S/C21H18O6/c1-25-14-8-9-15-16(12-20(23)27-19(15)10-14)17(21(24)26-2)11-18(22)13-6-4-3-5-7-13/h3-10,12,17H,11H2,1-2H3
• InChIKey: ZUDLSJMPKRGRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-oxo-4-phenylbutanoate
• IUPAC Traditional name: methyl 2-(7-methoxy-2-oxochromen-4-yl)-4-oxo-4-phenylbutanoate

Database IDs

• PubChem SID: 164275905
• PubChem CID: 17571860

CALCULATED PROPERTIES

• Acid pKa: 12.851611
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.616856
• LogD (pH = 7.4): 2.6168547
• Log P: 2.616856
• Molar Refractivity: 97.9873 cm^3
• Polarizability: 37.85332 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