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

• ChemBase ID: 204863
• Molecular Formular: C21H18ClNO6
• Molecular Mass: 415.82372
• Monoisotopic Mass: 415.08226498
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H18ClNO6/c1-12-8-20(25)29-18-10-15(6-7-16(12)18)28-11-19(24)23-17(21(26)27)9-13-2-4-14(22)5-3-13/h2-8,10,17H,9,11H2,1H3,(H,23,24)(H,26,27)
• InChIKey: XKWIGXQMWGOIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260773
• PubChem CID: 3312596

CALCULATED PROPERTIES

• Acid pKa: 3.342098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98408544
• LogD (pH = 7.4): -0.28992558
• Log P: 3.1269183
• Molar Refractivity: 105.0996 cm^3
• Polarizability: 40.68551 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