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

• ChemBase ID: 204129
• Molecular Formular: C22H20ClNO6
• Molecular Mass: 429.8503
• Monoisotopic Mass: 429.09791505
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H20ClNO6/c1-12-7-17(21-13(2)9-20(26)30-18(21)8-12)29-11-19(25)24-16(22(27)28)10-14-3-5-15(23)6-4-14/h3-9,16H,10-11H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: IXJYBHDPOWDVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260039
• PubChem CID: 3422474

CALCULATED PROPERTIES

• Acid pKa: 3.3246055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4808599
• LogD (pH = 7.4): 0.21956286
• Log P: 3.6403396
• Molar Refractivity: 110.1408 cm^3
• Polarizability: 42.44401 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