methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}acetate

• ChemBase ID: 181034
• Molecular Formular: C21H18O8
• Molecular Mass: 398.36282
• Monoisotopic Mass: 398.10016754
• SMILES: c12c(=O)cc(oc1cc(cc2OCC(=O)OC)OCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)COc1cc(OCC(=O)OC)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C21H18O8/c1-25-19(23)11-27-14-8-17(28-12-20(24)26-2)21-15(22)10-16(29-18(21)9-14)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: DKAWPFHBHCHXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-2-phenyl-4H-chromen-5-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[7-(2-methoxy-2-oxoethoxy)-4-oxo-2-phenylchromen-5-yl]oxy}acetate

Database IDs

• PubChem SID: 164236944
• PubChem CID: 980978

CALCULATED PROPERTIES

• Acid pKa: 15.330195
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8997973
• LogD (pH = 7.4): 1.8997973
• Log P: 1.8997973
• Molar Refractivity: 101.605 cm^3
• Polarizability: 39.28093 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds