3-(4-chlorophenyl)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 204225
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)cc2)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H20ClNO6/c1-12-13(2)22(28)30-19-10-16(7-8-17(12)19)29-11-20(25)24-18(21(26)27)9-14-3-5-15(23)6-4-14/h3-8,10,18H,9,11H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: FEYCRZUJWRGTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260135
• PubChem CID: 3727288

CALCULATED PROPERTIES

• Acid pKa: 3.3402264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3778539
• LogD (pH = 7.4): 0.105197474
• Log P: 3.5224688
• Molar Refractivity: 109.4567 cm^3
• Polarizability: 42.51561 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