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

• ChemBase ID: 204310
• Molecular Formular: C27H22ClNO7
• Molecular Mass: 507.91908
• Monoisotopic Mass: 507.10847973
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C27H22ClNO7/c1-34-19-8-4-17(5-9-19)22-14-26(31)36-24-13-20(10-11-21(22)24)35-15-25(30)29-23(27(32)33)12-16-2-6-18(28)7-3-16/h2-11,13-14,23H,12,15H2,1H3,(H,29,30)(H,32,33)
• InChIKey: XZKKXOXCWRVTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260220
• PubChem CID: 4315243

CALCULATED PROPERTIES

• Acid pKa: 3.3300416
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9487423
• LogD (pH = 7.4): 0.68348074
• Log P: 4.103051
• Molar Refractivity: 140.8335 cm^3
• Polarizability: 50.91763 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds