benzyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 190982
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)OCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H22O6/c1-17-23(30-16-25(28)31-15-18-6-4-3-5-7-18)13-12-21-22(14-24(27)32-26(17)21)19-8-10-20(29-2)11-9-19/h3-14H,15-16H2,1-2H3
• InChIKey: GVDQCJUZFDCECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: benzyl 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164246892
• PubChem CID: 1761859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7629876
• LogD (pH = 7.4): 4.7629876
• Log P: 4.7629876
• Molar Refractivity: 128.5352 cm^3
• Polarizability: 46.121147 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds