benzyl 2-{[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetate

• ChemBase ID: 197263
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C22H20O7/c1-14-17-9-8-16(10-19(17)29-22(25)18(14)11-20(23)26-2)27-13-21(24)28-12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
• InChIKey: GHGZUNKIKQBNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253173
• PubChem CID: 1750762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.939205
• LogD (pH = 7.4): 2.939205
• Log P: 2.939205
• Molar Refractivity: 103.1527 cm^3
• Polarizability: 40.42119 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds