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

• ChemBase ID: 204154
• Molecular Formular: C23H22ClNO6
• Molecular Mass: 443.87688
• Monoisotopic Mass: 443.11356511
• SMILES: c1(c2c(oc(=O)c1C)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)c(c(=O)o2)C
• InChI: InChI=1S/C23H22ClNO6/c1-12-8-18(21-13(2)14(3)23(29)31-19(21)9-12)30-11-20(26)25-17(22(27)28)10-15-4-6-16(24)7-5-15/h4-9,17H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: FJNDITZORJKZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260064
• PubChem CID: 5132175

CALCULATED PROPERTIES

• Acid pKa: 3.3230174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8749002
• LogD (pH = 7.4): 0.61476284
• Log P: 4.03589
• Molar Refractivity: 114.4979 cm^3
• Polarizability: 44.275013 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