3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate

• ChemBase ID: 200904
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1OC)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C25H20O7/c1-28-16-9-7-15(8-10-16)19-14-31-22-13-17(11-12-18(22)24(19)26)32-25(27)23-20(29-2)5-4-6-21(23)30-3/h4-14H,1-3H3
• InChIKey: YXFFMCCVVBFNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-oxochromen-7-yl 2,6-dimethoxybenzoate

Database IDs

• PubChem SID: 164256814
• PubChem CID: 1805921

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: 44.988125 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