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

• ChemBase ID: 233136
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1cc(ccc1)C
• Canonical SMILES: N#C/C(=C\c1cc(n(c1C)c1cccc(c1)C)C)/C(=O)O
• InChI: InChI=1S/C17H16N2O2/c1-11-5-4-6-16(7-11)19-12(2)8-14(13(19)3)9-15(10-18)17(20)21/h4-9H,1-3H3,(H,20,21)/b15-9+
• InChIKey: PYJLFGHDGOXLJV-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654995
• PubChem SID: 164289046
• PubChem CID: 2421070

CALCULATED PROPERTIES

• Acid pKa: 2.9713097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75857973
• LogD (pH = 7.4): -0.35058665
• Log P: 3.259
• Molar Refractivity: 93.2065 cm^3
• Polarizability: 31.147095 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 4.01

Product Information

• Purity: 95%