3-(4-chlorophenyl)-2-[2-(7-hydroxy-2-oxo-2H-chromen-4-yl)acetamido]propanoic acid

• ChemBase ID: 201149
• Molecular Formular: C20H16ClNO6
• Molecular Mass: 401.79714
• Monoisotopic Mass: 401.06661492
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)O)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H16ClNO6/c21-13-3-1-11(2-4-13)7-16(20(26)27)22-18(24)8-12-9-19(25)28-17-10-14(23)5-6-15(12)17/h1-6,9-10,16,23H,7-8H2,(H,22,24)(H,26,27)
• InChIKey: DFTXDUVOVZLMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257059
• PubChem CID: 5930418

CALCULATED PROPERTIES

• Acid pKa: 3.4348009
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5707683
• LogD (pH = 7.4): -0.922205
• Log P: 2.6273677
• Molar Refractivity: 100.7991 cm^3
• Polarizability: 38.788113 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds