ethyl 4-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate

• ChemBase ID: 190262
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1ccc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H19NO6/c1-3-26-21(25)14-4-6-15(7-5-14)22-19(23)12-27-16-8-9-17-13(2)10-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23)
• InChIKey: WFJLRAQQCBHOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzoate
• IUPAC Traditional name: ethyl 4-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}benzoate

Database IDs

• PubChem SID: 164246172
• PubChem CID: 1149749

CALCULATED PROPERTIES

• Acid pKa: 12.223827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.197653
• LogD (pH = 7.4): 3.1976469
• Log P: 3.197653
• Molar Refractivity: 103.4296 cm^3
• Polarizability: 38.981194 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds