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

• ChemBase ID: 196286
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-15-23(17-9-12-20(28-2)22(13-17)29-3)24(26)19-11-10-18(14-21(19)30-15)31-25(27)16-7-5-4-6-8-16/h4-14H,1-3H3
• InChIKey: PTPQSEXRCBWYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252196
• PubChem CID: 1528387

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.885734
• LogD (pH = 7.4): 4.885734
• Log P: 4.885734
• Molar Refractivity: 116.2886 cm^3
• Polarizability: 44.29583 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds