(2E)-3-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)prop-2-enoic acid

• ChemBase ID: 247236
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C15H15NO2/c1-11-10-13(8-9-15(17)18)12(2)16(11)14-6-4-3-5-7-14/h3-10H,1-2H3,(H,17,18)/b9-8+
• InChIKey: NXBJULFMODDSSF-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06205885
• PubChem SID: 164303146
• PubChem CID: 5787350

CALCULATED PROPERTIES

• Acid pKa: 4.797317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1645088
• LogD (pH = 7.4): 0.37636274
• Log P: 2.9453
• Molar Refractivity: 83.1117 cm^3
• Polarizability: 27.712076 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.188

Product Information

• Purity: 95%