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

• ChemBase ID: 195899
• Molecular Formular: C26H22O6
• Molecular Mass: 430.44928
• Monoisotopic Mass: 430.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C(=O)OC)cc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C26H22O6/c1-16-24(20-6-4-5-7-22(20)29-2)25(27)21-13-12-19(14-23(21)32-16)31-15-17-8-10-18(11-9-17)26(28)30-3/h4-14H,15H2,1-3H3
• InChIKey: BGEAXAUDUHHHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251809
• PubChem CID: 1528251

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: 46.15264 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds