3-(4-chlorophenyl)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207471
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)cc(c2)C
• InChI: InChI=1S/C23H22ClNO6/c1-3-15-11-21(27)31-19-9-13(2)8-18(22(15)19)30-12-20(26)25-17(23(28)29)10-14-4-6-16(24)7-5-14/h4-9,11,17H,3,10,12H2,1-2H3,(H,25,26)(H,28,29)
• InChIKey: OJUPJYPBBXUCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263381
• PubChem CID: 3751456

CALCULATED PROPERTIES

• Acid pKa: 3.3237333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9245993
• LogD (pH = 7.4): 0.6639392
• Log P: 4.0849085
• Molar Refractivity: 114.7418 cm^3
• Polarizability: 44.275127 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds