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

• ChemBase ID: 201865
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18O7/c1-23-16-7-4-12(8-18(16)24-2)15-10-27-17-9-13(26-11-19(21)25-3)5-6-14(17)20(15)22/h4-10H,11H2,1-3H3
• InChIKey: MWCFUDSJTLMKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257775
• PubChem CID: 1762406

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.488432
• LogD (pH = 7.4): 2.488432
• Log P: 2.488432
• Molar Refractivity: 95.9835 cm^3
• Polarizability: 37.316326 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