5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 78641
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1c(c(cc(c1C)C#N)C(=O)/C=C/c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc(C#N)c(nc1C)C
• InChI: InChI=1S/C18H16N2O2/c1-12-15(11-19)10-17(13(2)20-12)18(21)9-6-14-4-7-16(22-3)8-5-14/h4-10H,1-3H3
• InChIKey: PVENJAGSBFRUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-[3-(4-methoxyphenyl)prop-2-enoyl]-2,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-[3-(4-methoxyphenyl)allanoyl]-2,6-dimethylnicotinonitrile

Database IDs

• MDL Number: MFCD01935024
• PubChem SID: 162043404
• PubChem CID: 5708418

CALCULATED PROPERTIES

• Acid pKa: 16.712433
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6337135
• LogD (pH = 7.4): 2.6338167
• Log P: 2.6338181
• Molar Refractivity: 86.0879 cm^3
• Polarizability: 32.313362 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true