3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}benzoic acid

• ChemBase ID: 188595
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1(C(=O)C(CC1=O)c1ccc(OC(C)C)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1CC(=O)N(C1=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H19NO5/c1-12(2)26-16-8-6-13(7-9-16)17-11-18(22)21(19(17)23)15-5-3-4-14(10-15)20(24)25/h3-10,12,17H,11H2,1-2H3,(H,24,25)
• InChIKey: SHIPWNKUAXXYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dioxo-3-[4-(propan-2-yloxy)phenyl]pyrrolidin-1-yl}benzoic acid
• IUPAC Traditional name: 3-[3-(4-isopropoxyphenyl)-2,5-dioxopyrrolidin-1-yl]benzoic acid

Database IDs

• PubChem SID: 164244505
• PubChem CID: 3144204

CALCULATED PROPERTIES

• Acid pKa: 3.893013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2258171
• LogD (pH = 7.4): -0.37893927
• Log P: 2.8382478
• Molar Refractivity: 94.512 cm^3
• Polarizability: 36.370407 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds