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

• ChemBase ID: 35204
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(c(n(c(c1)c1ccc(cc1)C)CCC(=O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C18H21NO4/c1-4-23-18(22)15-11-16(14-7-5-12(2)6-8-14)19(13(15)3)10-9-17(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: BDNVHPOHCPMZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08690580
• PubChem SID: 160998511
• PubChem CID: 15877247

CALCULATED PROPERTIES

• Acid pKa: 4.2025414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3160157
• LogD (pH = 7.4): 0.60057056
• Log P: 3.632296
• Molar Refractivity: 88.476 cm^3
• Polarizability: 34.798023 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false