3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate

• ChemBase ID: 195404
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C27H24O8/c1-15-25(16-6-10-20(30-2)23(12-16)32-4)26(28)19-9-8-18(14-22(19)34-15)35-27(29)17-7-11-21(31-3)24(13-17)33-5/h6-14H,1-5H3
• InChIKey: XIOBVTORUVKOAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164251314
• PubChem CID: 1522836

CALCULATED PROPERTIES

• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.570391
• LogD (pH = 7.4): 4.570391
• Log P: 4.570391
• Molar Refractivity: 129.215 cm^3
• Polarizability: 49.35566 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds