methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 212818
• Molecular Formular: C21H20O7
• Molecular Mass: 384.3793
• Monoisotopic Mass: 384.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C21H20O7/c1-12-15-7-5-14(27-11-19(22)26-4)10-18(15)28-21(23)20(12)16-9-13(24-2)6-8-17(16)25-3/h5-10H,11H2,1-4H3
• InChIKey: ONTMSUKHCZBLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164268728
• PubChem CID: 4965975

CALCULATED PROPERTIES

• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• 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: 39.234528 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds