ethyl (2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoate

• ChemBase ID: 168581
• Molecular Formular: C12H12FNO2
• Molecular Mass: 221.2275832
• Monoisotopic Mass: 221.08520685
• SMILES: c1ccncc1/C=C/C=C(/C(=O)OCC)\F
• Canonical SMILES: CCOC(=O)/C(=C/C=C/c1cccnc1)/F
• InChI: InChI=1S/C12H12FNO2/c1-2-16-12(15)11(13)7-3-5-10-6-4-8-14-9-10/h3-9H,2H2,1H3/b5-3+,11-7-
• InChIKey: WATLZBBCEHVMMS-PGACXJNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoate
• IUPAC Traditional name: ethyl (2Z,4E)-2-fluoro-5-(pyridin-3-yl)penta-2,4-dienoate
• Synonyms: 2-Fluoro-5-(3-pyridinyl)-2,4-pentadienoic Acid Ethyl Ester; Ethyl 2-Fluoro-5-(3-pyridyl)penta(2-Z,4-E)dienoate

Database IDs

• PubChem SID: 162262713
• PubChem CID: 6265149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0264404
• LogD (pH = 7.4): 2.108099
• Log P: 2.1092744
• Molar Refractivity: 60.9422 cm^3
• Polarizability: 22.389008 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Oil