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

• ChemBase ID: 207393
• Molecular Formular: C26H20ClNO6
• Molecular Mass: 477.8931
• Monoisotopic Mass: 477.09791505
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc2)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C26H20ClNO6/c27-18-8-6-16(7-9-18)12-22(26(31)32)28-24(29)15-33-19-10-11-20-21(17-4-2-1-3-5-17)14-25(30)34-23(20)13-19/h1-11,13-14,22H,12,15H2,(H,28,29)(H,31,32)
• InChIKey: PFRZCKCGMJRNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263303
• PubChem CID: 3653095

CALCULATED PROPERTIES

• Acid pKa: 3.3298228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1062052
• LogD (pH = 7.4): 0.8411032
• Log P: 4.260722
• Molar Refractivity: 134.3703 cm^3
• Polarizability: 48.37941 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