3-(4-chlorophenyl)-4-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase ID: 216903
• Molecular Formular: C22H20ClNO7
• Molecular Mass: 445.8497
• Monoisotopic Mass: 445.09282967
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NC[C@@H](CC(=O)O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NC[C@H](c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C22H20ClNO7/c1-11-16(22(30)31-18-8-15(25)7-17(26)21(11)18)9-19(27)24-10-13(6-20(28)29)12-2-4-14(23)5-3-12/h2-5,7-8,13,25-26H,6,9-10H2,1H3,(H,24,27)(H,28,29)/t13-/m1/s1
• InChIKey: VWAVXMJQGMVOMG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-4-[2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164272813
• PubChem CID: 16407070

CALCULATED PROPERTIES

• Acid pKa: 3.9486475
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.95460194
• LogD (pH = 7.4): -0.97712576
• Log P: 2.5187132
• Molar Refractivity: 112.0452 cm^3
• Polarizability: 43.09867 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