3-(3,4-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 196856
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H20O7/c1-28-17-7-4-15(5-8-17)25(27)32-18-9-10-19-22(13-18)31-14-20(24(19)26)16-6-11-21(29-2)23(12-16)30-3/h4-14H,1-3H3
• InChIKey: GISAUBNIOLJFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252766
• PubChem CID: 1522931

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.52599
• LogD (pH = 7.4): 4.52599
• Log P: 4.52599
• Molar Refractivity: 116.9327 cm^3
• Polarizability: 44.984646 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds