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

• ChemBase ID: 220148
• Molecular Formular: C20H18O7
• Molecular Mass: 370.35272
• Monoisotopic Mass: 370.10525292
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=O)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18O7/c1-23-16-7-5-12(9-18(16)24-2)15-8-13-4-6-14(26-11-19(21)25-3)10-17(13)27-20(15)22/h4-10H,11H2,1-3H3
• InChIKey: HBTIHMJTBKHRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276058
• PubChem CID: 1425014

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.602311
• LogD (pH = 7.4): 2.602311
• Log P: 2.602311
• Molar Refractivity: 96.244 cm^3
• Polarizability: 37.40176 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