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

• ChemBase ID: 207528
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO6/c1-2-3-15-11-22(27)31-20-12-17(8-9-18(15)20)30-13-21(26)25-19(23(28)29)10-14-4-6-16(24)7-5-14/h4-9,11-12,19H,2-3,10,13H2,1H3,(H,25,26)(H,28,29)
• InChIKey: YYXQOCDJYCJZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263438
• PubChem CID: 3652406

CALCULATED PROPERTIES

• Acid pKa: 3.340968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8721467
• LogD (pH = 7.4): 0.59895325
• Log P: 4.0160556
• Molar Refractivity: 114.3016 cm^3
• Polarizability: 44.34723 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds