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

• ChemBase ID: 210640
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H20O7/c1-28-18-8-4-15(5-9-18)20-12-16-6-10-19(14-22(16)32-25(20)27)31-24(26)17-7-11-21(29-2)23(13-17)30-3/h4-14H,1-3H3
• InChIKey: SVEZJSOVONERJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266550
• PubChem CID: 1793671

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: 45.071644 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