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

• ChemBase ID: 201490
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO6/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)24-18(21(26)27)9-13-3-5-14(23)6-4-13/h3-8,10,18H,9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VCJFMUNZNSNCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257400
• PubChem CID: 3273814

CALCULATED PROPERTIES

• Acid pKa: 3.465533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1440263
• LogD (pH = 7.4): -0.21658301
• Log P: 3.1688123
• Molar Refractivity: 109.6385 cm^3
• Polarizability: 42.516045 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