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

• ChemBase ID: 279742
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C17H19NO2/c1-4-14-5-8-16(9-6-14)18-12(2)11-15(13(18)3)7-10-17(19)20/h5-11H,4H2,1-3H3,(H,19,20)/b10-7+
• InChIKey: NJWWGAOVMFUPRE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444842
• PubChem SID: 164335652
• PubChem CID: 16228279

CALCULATED PROPERTIES

• Acid pKa: 4.7984033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.028914
• LogD (pH = 7.4): 1.2408628
• Log P: 3.8088
• Molar Refractivity: 92.7539 cm^3
• Polarizability: 31.320835 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.416

Product Information

• Purity: 95%