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

• ChemBase ID: 205768
• Molecular Formular: C29H26ClNO6
• Molecular Mass: 519.97284
• Monoisotopic Mass: 519.14486524
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C29H26ClNO6/c1-17-12-24(36-16-26(32)31-23(28(33)34)15-20-8-10-21(30)11-9-20)27-18(2)22(29(35)37-25(27)13-17)14-19-6-4-3-5-7-19/h3-13,23H,14-16H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: TWOWGBQVULIYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261678
• PubChem CID: 3509804

CALCULATED PROPERTIES

• Acid pKa: 3.3224406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4527245
• LogD (pH = 7.4): 2.193008
• Log P: 5.614263
• Molar Refractivity: 139.1939 cm^3
• Polarizability: 53.82188 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