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

• ChemBase ID: 197006
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C25H20O7/c1-28-20-7-5-4-6-17(20)19-14-31-22-13-16(9-10-18(22)24(19)26)32-25(27)15-8-11-21(29-2)23(12-15)30-3/h4-14H,1-3H3
• InChIKey: SSIIGYQVQNGEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252916
• PubChem CID: 1522835

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: 44.987064 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