3-(4-chlorophenyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 204417
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H22ClNO6/c1-12-8-18(30-3)21-13(2)16(23(29)31-19(21)9-12)11-20(26)25-17(22(27)28)10-14-4-6-15(24)7-5-14/h4-9,17H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: DHBXBLKVOMDAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260327
• PubChem CID: 4305382

CALCULATED PROPERTIES

• Acid pKa: 3.370474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.566452
• LogD (pH = 7.4): 0.27204224
• Log P: 3.6822338
• Molar Refractivity: 114.6797 cm^3
• Polarizability: 44.27544 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds