methyl 4-({[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 194782
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C(=O)OC)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H22O6/c1-16-24(18-8-10-20(29-2)11-9-18)25(27)22-13-12-21(14-23(22)32-16)31-15-17-4-6-19(7-5-17)26(28)30-3/h4-14H,15H2,1-3H3
• InChIKey: CMNSHVDASPMSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164250692
• PubChem CID: 1535538

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9522486
• LogD (pH = 7.4): 4.9522486
• Log P: 4.9522486
• Molar Refractivity: 121.1236 cm^3
• Polarizability: 46.150303 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds