2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid

• ChemBase ID: 12584
• Molecular Formular: C14H12FNO5
• Molecular Mass: 293.2471832
• Monoisotopic Mass: 293.06995071
• SMILES: C1(=C(C(N(C1=O)CC(=O)O)c1ccc(cc1)F)C(=O)C)O
• Canonical SMILES: OC(=O)CN1C(c2ccc(cc2)F)C(=C(C1=O)O)C(=O)C
• InChI: InChI=1S/C14H12FNO5/c1-7(17)11-12(8-2-4-9(15)5-3-8)16(6-10(18)19)14(21)13(11)20/h2-5,12,20H,6H2,1H3,(H,18,19)
• InChIKey: DTPGSPZPVXHQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetic acid
• IUPAC Traditional name: [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
• Synonyms: [3-Acetyl-2-(4-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-acetic acid

Database IDs

• CAS Number: 309270-57-3
• MDL Number: MFCD01142747
• PubChem SID: 160975891
• PubChem CID: 2868288

CALCULATED PROPERTIES

• Acid pKa: 3.538278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5434867
• LogD (pH = 7.4): -3.8289301
• Log P: 0.44874486
• Molar Refractivity: 70.1954 cm^3
• Polarizability: 26.365759 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false