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

• ChemBase ID: 204655
• Molecular Formular: C28H24ClNO6
• Molecular Mass: 505.94626
• Monoisotopic Mass: 505.12921517
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C28H24ClNO6/c1-17-22-12-11-21(15-25(22)36-28(34)23(17)13-18-5-3-2-4-6-18)35-16-26(31)30-24(27(32)33)14-19-7-9-20(29)10-8-19/h2-12,15,24H,13-14,16H2,1H3,(H,30,31)(H,32,33)
• InChIKey: AZJZQQIQLHEHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260565
• PubChem CID: 3665146

CALCULATED PROPERTIES

• Acid pKa: 3.3395522
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9555845
• LogD (pH = 7.4): 1.6834167
• Log P: 5.1008415
• Molar Refractivity: 134.1527 cm^3
• Polarizability: 52.058567 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