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

• ChemBase ID: 197556
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1c(C(=O)OCC)cccc1)C
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H19NO6/c1-3-26-21(25)16-6-4-5-7-17(16)22-19(23)12-27-14-8-9-15-13(2)10-20(24)28-18(15)11-14/h4-11H,3,12H2,1-2H3,(H,22,23)
• InChIKey: BZBYDMVDEXFKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253466
• PubChem CID: 1751304

CALCULATED PROPERTIES

• Acid pKa: 11.557633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8476527
• LogD (pH = 7.4): 3.8476243
• Log P: 3.8476532
• Molar Refractivity: 103.4296 cm^3
• Polarizability: 38.983105 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