methyl 4-({[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}methyl)benzoate

• ChemBase ID: 191410
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCc1ccc(C(=O)OC)cc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1c(OCc1ccc(cc1)C(=O)OC)cc(c2)C
• InChI: InChI=1S/C26H22O6/c1-16-12-22(31-15-17-4-6-19(7-5-17)26(28)30-3)25-21(14-24(27)32-23(25)13-16)18-8-10-20(29-2)11-9-18/h4-14H,15H2,1-3H3
• InChIKey: QAVXIUYNBNGYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[4-(4-methoxyphenyl)-7-methyl-2-oxo-2H-chromen-5-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[4-(4-methoxyphenyl)-7-methyl-2-oxochromen-5-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164247320
• PubChem CID: 1769808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.142587
• LogD (pH = 7.4): 5.142587
• Log P: 5.142587
• Molar Refractivity: 129.7068 cm^3
• Polarizability: 46.090694 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds