(2E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 233226
• Molecular Formular: C16H13FN2O2
• Molecular Mass: 284.2850232
• Monoisotopic Mass: 284.09610589
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1c(F)cccc1
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)c1ccccc1F)C)/C(=O)O
• InChI: InChI=1S/C16H13FN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-6-4-3-5-14(15)17/h3-8H,1-2H3,(H,20,21)/b13-8+
• InChIKey: GWHMXMMDGPZBAN-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06655009
• PubChem SID: 164289136
• PubChem CID: 2421129

CALCULATED PROPERTIES

• Acid pKa: 2.9319396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39432338
• LogD (pH = 7.4): -0.6840314
• Log P: 2.9313
• Molar Refractivity: 88.3817 cm^3
• Polarizability: 29.056868 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%