1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 279976
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OCC)C)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)C(=O)O
• InChI: InChI=1S/C15H17NO3/c1-4-19-13-7-5-12(6-8-13)16-10(2)9-14(11(16)3)15(17)18/h5-9H,4H2,1-3H3,(H,17,18)
• InChIKey: FOHKSYYSLHAEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1-(4-ethoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 3807-59-8
• MDL Number: MFCD08445144
• PubChem SID: 164335886
• PubChem CID: 16228561

CALCULATED PROPERTIES

• Acid pKa: 3.3852408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09005267
• LogD (pH = 7.4): -1.3190901
• Log P: 2.1965
• Molar Refractivity: 84.5778 cm^3
• Polarizability: 28.518019 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%