3-(3,4-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 209014
• Molecular Formular: C27H24O7
• Molecular Mass: 460.47526
• Monoisotopic Mass: 460.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H24O7/c1-16-21-11-10-20(33-15-22(28)17-5-8-19(30-2)9-6-17)14-24(21)34-27(29)26(16)18-7-12-23(31-3)25(13-18)32-4/h5-14H,15H2,1-4H3
• InChIKey: MYXGENVQQNTYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164264924
• PubChem CID: 1808187

CALCULATED PROPERTIES

• Acid pKa: 16.867022
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3523793
• LogD (pH = 7.4): 4.3523793
• Log P: 4.3523793
• Molar Refractivity: 126.0372 cm^3
• Polarizability: 48.759647 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds