3-(4-chlorophenyl)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 206524
• Molecular Formular: C27H22ClNO6
• Molecular Mass: 491.91968
• Monoisotopic Mass: 491.11356511
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H22ClNO6/c1-16-23(12-11-20-21(14-25(31)35-26(16)20)18-5-3-2-4-6-18)34-15-24(30)29-22(27(32)33)13-17-7-9-19(28)10-8-17/h2-12,14,22H,13,15H2,1H3,(H,29,30)(H,32,33)
• InChIKey: JJSVREANVSQQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164262434
• PubChem CID: 3720648

CALCULATED PROPERTIES

• Acid pKa: 3.444671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7293448
• LogD (pH = 7.4): 1.3829542
• Log P: 4.7741437
• Molar Refractivity: 139.4115 cm^3
• Polarizability: 50.14167 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