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

• ChemBase ID: 35236
• Molecular Formular: C16H16FNO4
• Molecular Mass: 305.3009432
• Monoisotopic Mass: 305.10633622
• SMILES: n1(c(c(cc1c1ccc(cc1)F)C(=O)OCC)C)CC(=O)O
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CC(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C16H16FNO4/c1-3-22-16(21)13-8-14(11-4-6-12(17)7-5-11)18(10(13)2)9-15(19)20/h4-8H,3,9H2,1-2H3,(H,19,20)
• InChIKey: LIKHJNIFBWMWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxycarbonyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid
• IUPAC Traditional name: [3-(ethoxycarbonyl)-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
• Synonyms: [3-(Ethoxycarbonyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD07800640
• PubChem SID: 160998543
• PubChem CID: 5311558

CALCULATED PROPERTIES

• Acid pKa: 3.9638882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4803824
• LogD (pH = 7.4): -0.15485115
• Log P: 3.024564
• Molar Refractivity: 78.9518 cm^3
• Polarizability: 30.878748 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false