methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase ID: 223228
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)OC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H20O7/c1-12-15-10-14(27-11-19(22)26-4)6-8-16(15)28-21(23)20(12)13-5-7-17(24-2)18(9-13)25-3/h5-10H,11H2,1-4H3
• InChIKey: JDYKWKHQQIWIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164279138
• PubChem CID: 7198735

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9017055
• LogD (pH = 7.4): 2.9017055
• Log P: 2.9017055
• Molar Refractivity: 100.526 cm^3
• Polarizability: 39.23449 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds