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

• ChemBase ID: 209762
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1ccc(cc1)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H20O7/c1-28-18-8-4-15(5-9-18)24(26)31-19-10-6-17-12-20(25(27)32-22(17)14-19)16-7-11-21(29-2)23(13-16)30-3/h4-14H,1-3H3
• InChIKey: REIOZTUOYCRKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265672
• PubChem CID: 1383594

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.639869
• LogD (pH = 7.4): 4.639869
• Log P: 4.639869
• Molar Refractivity: 117.1932 cm^3
• Polarizability: 45.07153 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