1-(2-methoxyethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 35207
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(c(n(c(c1)c1ccccc1)CCOC)C)C(=O)O
• Canonical SMILES: COCCn1c(cc(c1C)C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H17NO3/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
• InChIKey: XFCNEQNRRMLHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
• Synonyms: 1-(2-Methoxyethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD04154122
• PubChem SID: 160998514
• PubChem CID: 9549756

CALCULATED PROPERTIES

• Acid pKa: 3.3800259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5475394
• LogD (pH = 7.4): -0.753677
• Log P: 2.6542013
• Molar Refractivity: 74.1766 cm^3
• Polarizability: 29.202736 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false