3-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoic acid

• ChemBase ID: 35295
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(n(c(c1)C)c1cc(C(=O)O)ccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H17NO4/c1-4-21-16(20)14-8-10(2)17(11(14)3)13-7-5-6-12(9-13)15(18)19/h5-9H,4H2,1-3H3,(H,18,19)
• InChIKey: DBIBUFQOGDQCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]benzoic acid
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]benzoic acid
• Synonyms: 3-[3-(Ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl] benzoic acid

Database IDs

• MDL Number: MFCD12027271
• PubChem SID: 160998602
• PubChem CID: 25219656

CALCULATED PROPERTIES

• Acid pKa: 3.9687846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0560532
• LogD (pH = 7.4): -0.6407236
• Log P: 2.5968
• Molar Refractivity: 90.1399 cm^3
• Polarizability: 30.431948 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false