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

• ChemBase ID: 204134
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)cc(c2)C
• InChI: InChI=1S/C25H26ClNO6/c1-3-4-5-17-13-23(29)33-21-11-15(2)10-20(24(17)21)32-14-22(28)27-19(25(30)31)12-16-6-8-18(26)9-7-16/h6-11,13,19H,3-5,12,14H2,1-2H3,(H,27,28)(H,30,31)
• InChIKey: GEDJNXCDCHZLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260044
• PubChem CID: 3719891

CALCULATED PROPERTIES

• Acid pKa: 3.3236594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8136663
• LogD (pH = 7.4): 1.5530603
• Log P: 4.9740458
• Molar Refractivity: 123.9438 cm^3
• Polarizability: 47.940685 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds