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

• ChemBase ID: 279999
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(C)cc(c1C)/C=C/C(=O)O
• InChI: InChI=1S/C17H19NO2/c1-4-14-6-5-7-16(11-14)18-12(2)10-15(13(18)3)8-9-17(19)20/h5-11H,4H2,1-3H3,(H,19,20)/b9-8+
• InChIKey: NIJPPLZRTIYNSS-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445181
• PubChem SID: 164335909
• PubChem CID: 16228594

CALCULATED PROPERTIES

• Acid pKa: 4.6630816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9134803
• LogD (pH = 7.4): 1.1178707
• Log P: 3.8088
• Molar Refractivity: 92.7539 cm^3
• Polarizability: 31.322426 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%