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

• ChemBase ID: 223912
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)OC)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H18O6/c1-12-16-9-8-15(25-11-18(21)24-3)10-17(16)26-20(22)19(12)13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3
• InChIKey: OIDQBWZNIPTBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279822
• PubChem CID: 7198355

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.059377
• LogD (pH = 7.4): 3.059377
• Log P: 3.059377
• Molar Refractivity: 94.0628 cm^3
• Polarizability: 36.696434 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