5-oxo-1-[4-(2-phenylphenoxy)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 56220
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1(ccc(cc1)N1C(=O)CC(C(=O)O)C1)Oc1ccccc1c1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(cc1)Oc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H19NO4/c25-22-14-17(23(26)27)15-24(22)18-10-12-19(13-11-18)28-21-9-5-4-8-20(21)16-6-2-1-3-7-16/h1-13,17H,14-15H2,(H,26,27)
• InChIKey: MOKIYLJPWZICNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-[4-(2-phenylphenoxy)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-[4-(2-phenylphenoxy)phenyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-(Biphenyl-2-yloxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD05096190
• PubChem SID: 162060983
• PubChem CID: 46779187

CALCULATED PROPERTIES

• Acid pKa: 3.5839324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9173357
• LogD (pH = 7.4): 0.47961053
• Log P: 3.8281898
• Molar Refractivity: 104.3951 cm^3
• Polarizability: 41.79264 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false