(2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase ID: 252263
• Molecular Formular: C17H13F3N2O2
• Molecular Mass: 334.2925296
• Monoisotopic Mass: 334.09291233
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1cccc(c1)C(F)(F)F)C)/C(=O)O
• InChI: InChI=1S/C17H13F3N2O2/c1-10-6-12(7-13(9-21)16(23)24)11(2)22(10)15-5-3-4-14(8-15)17(18,19)20/h3-8H,1-2H3,(H,23,24)/b13-7-
• InChIKey: XVDPUDQRMRIJHA-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl}prop-2-enoic acid
• Synonyms: 2-cyano-3-{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}acrylic acid

Database IDs

• MDL Number: MFCD04638791
• PubChem SID: 164308173
• PubChem CID: 2421126

CALCULATED PROPERTIES

• Acid pKa: 2.291924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5922465
• LogD (pH = 7.4): 0.009542681
• Log P: 3.6746
• Molar Refractivity: 94.139 cm^3
• Polarizability: 30.459738 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.494

Product Information

• Purity: 95%