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

• ChemBase ID: 233196
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: n1(c(cc(c1C)/C=C(/C(=O)O)\C#N)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(C)cc(c1C)/C=C(/C(=O)O)\C#N
• InChI: InChI=1S/C18H18N2O3/c1-4-23-17-7-5-16(6-8-17)20-12(2)9-14(13(20)3)10-15(11-19)18(21)22/h5-10H,4H2,1-3H3,(H,21,22)/b15-10+
• InChIKey: GHLHRFMRFPOJLT-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655007
• PubChem SID: 164289106
• PubChem CID: 2421134

CALCULATED PROPERTIES

• Acid pKa: 2.8703704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28791815
• LogD (pH = 7.4): -0.74186265
• Log P: 2.8816
• Molar Refractivity: 99.3771 cm^3
• Polarizability: 33.737103 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.147

Product Information

• Purity: 95%