2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid

• ChemBase ID: 205331
• Molecular Formular: C22H19Cl2NO6
• Molecular Mass: 464.29536
• Monoisotopic Mass: 463.05894269
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H19Cl2NO6/c1-11-14-8-16(24)19(30-2)10-18(14)31-22(29)15(11)9-20(26)25-17(21(27)28)7-12-3-5-13(23)6-4-12/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: IIIXZBYLPTUVOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(4-chlorophenyl)propanoic acid

Database IDs

• PubChem SID: 164261241
• PubChem CID: 3789070

CALCULATED PROPERTIES

• Acid pKa: 3.3886638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6744459
• LogD (pH = 7.4): 0.3671035
• Log P: 3.772857
• Molar Refractivity: 114.4433 cm^3
• Polarizability: 44.457203 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