(2E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 233135
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)/C=C(/C(=O)O)\C#N
• InChI: InChI=1S/C17H16N2O3/c1-11-8-13(9-14(10-18)17(20)21)12(2)19(11)15-4-6-16(22-3)7-5-15/h4-9H,1-3H3,(H,20,21)/b14-9+
• InChIKey: JIVABGGYCQYCOU-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06654994
• PubChem SID: 164289045
• PubChem CID: 2421074

CALCULATED PROPERTIES

• Acid pKa: 2.8715935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.053461324
• LogD (pH = 7.4): -1.0842108
• Log P: 2.5391
• Molar Refractivity: 94.6285 cm^3
• Polarizability: 31.896294 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.618

Product Information

• Purity: 95%