3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid

• ChemBase ID: 35240
• Molecular Formular: C16H16FNO3
• Molecular Mass: 289.3015432
• Monoisotopic Mass: 289.1114216
• SMILES: n1(c(cc(c1C)C(=O)C)c1ccc(cc1)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(cc(c1C)C(=O)C)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO3/c1-10-14(11(2)19)9-15(18(10)8-7-16(20)21)12-3-5-13(17)6-4-12/h3-6,9H,7-8H2,1-2H3,(H,20,21)
• InChIKey: MWGNHLBNJGHFLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]propanoic acid
• Synonyms: 3-[3-Acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid

Database IDs

• MDL Number: MFCD12027259
• PubChem SID: 160998547
• PubChem CID: 25219634

CALCULATED PROPERTIES

• Acid pKa: 4.350852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2818342
• LogD (pH = 7.4): -0.46645492
• Log P: 2.4589393
• Molar Refractivity: 77.2801 cm^3
• Polarizability: 30.166998 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false