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

• ChemBase ID: 217428
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC[C@@H](CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)Cl)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H20ClNO6/c1-12-17-7-6-16(25)9-19(17)30-22(29)18(12)10-20(26)24-11-14(8-21(27)28)13-2-4-15(23)5-3-13/h2-7,9,14,25H,8,10-11H2,1H3,(H,24,26)(H,27,28)/t14-/m1/s1
• InChIKey: ROHIAECYYHOSKJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273338
• PubChem CID: 16407465

CALCULATED PROPERTIES

• Acid pKa: 3.9714682
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2831223
• LogD (pH = 7.4): -0.5069648
• Log P: 2.8222785
• Molar Refractivity: 110.0643 cm^3
• Polarizability: 42.446774 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds