3-(4-chlorophenyl)-4-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 217513
• Molecular Formular: C22H20ClNO7
• Molecular Mass: 445.8497
• Monoisotopic Mass: 445.09282967
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)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(c2O)O
• InChI: InChI=1S/C22H20ClNO7/c1-11-15-6-7-17(25)20(29)21(15)31-22(30)16(11)9-18(26)24-10-13(8-19(27)28)12-2-4-14(23)5-3-12/h2-7,13,25,29H,8-10H2,1H3,(H,24,26)(H,27,28)/t13-/m1/s1
• InChIKey: MACWMRPJBXUQBG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164273423
• PubChem CID: 16407526

CALCULATED PROPERTIES

• Acid pKa: 3.9654472
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6246336
• LogD (pH = 7.4): -0.11110475
• Log P: 3.168713
• Molar Refractivity: 112.0452 cm^3
• Polarizability: 43.10024 Å^3
• Polar Surface Area: 133.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds