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

• ChemBase ID: 206464
• Molecular Formular: C29H26ClNO6
• Molecular Mass: 519.97284
• Monoisotopic Mass: 519.14486524
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C29H26ClNO6/c1-17-22-12-13-25(18(2)27(22)37-29(35)23(17)14-19-6-4-3-5-7-19)36-16-26(32)31-24(28(33)34)15-20-8-10-21(30)11-9-20/h3-13,24H,14-16H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: XOORWTOWECGVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(4-chlorophenyl)propanoic acid

Database IDs

• PubChem SID: 164262374
• PubChem CID: 3633752

CALCULATED PROPERTIES

• Acid pKa: 3.454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5784109
• LogD (pH = 7.4): 2.225638
• Log P: 5.614263
• Molar Refractivity: 139.1939 cm^3
• Polarizability: 53.82181 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds