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

• ChemBase ID: 209747
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: c1(c(=O)oc2c(c1)ccc(OC(=O)c1c(OC)cccc1OC)c2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)c1c(OC)cccc1OC
• InChI: InChI=1S/C26H22O8/c1-29-19-11-9-15(13-23(19)32-4)18-12-16-8-10-17(14-22(16)34-25(18)27)33-26(28)24-20(30-2)6-5-7-21(24)31-3/h5-14H,1-4H3
• InChIKey: FPZBFBYDWDTBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265657
• PubChem CID: 1787502

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4821978
• LogD (pH = 7.4): 4.4821978
• Log P: 4.4821978
• Molar Refractivity: 123.6564 cm^3
• Polarizability: 47.60951 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds