methyl 3-[7-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-3-phenylpropanoate

• ChemBase ID: 227549
• Molecular Formular: C27H24O6
• Molecular Mass: 444.47586
• Monoisotopic Mass: 444.15728849
• SMILES: c12c(c(=O)c(co2)c2ccc(cc2)OC)ccc(c1C(CC(=O)OC)c1ccccc1)OC
• Canonical SMILES: COC(=O)CC(c1c(OC)ccc2c1occ(c2=O)c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C27H24O6/c1-30-19-11-9-18(10-12-19)22-16-33-27-20(26(22)29)13-14-23(31-2)25(27)21(15-24(28)32-3)17-7-5-4-6-8-17/h4-14,16,21H,15H2,1-3H3
• InChIKey: GANPZDPJBQGNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[7-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl]-3-phenylpropanoate
• IUPAC Traditional name: methyl 3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate

Database IDs

• PubChem SID: 164283459
• PubChem CID: 71754679

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.67126
• LogD (pH = 7.4): 4.67126
• Log P: 4.67126
• Molar Refractivity: 123.9879 cm^3
• Polarizability: 48.021717 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds