1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride

• ChemBase ID: 79748
• Molecular Formular: C15H14ClNO2
• Molecular Mass: 275.73016
• Monoisotopic Mass: 275.07130637
• SMILES: [n+]1(ccccc1)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C15H14NO2.ClH/c1-18-14-7-5-13(6-8-14)15(17)9-12-16-10-3-2-4-11-16;/h2-12H,1H3;1H/q+1;/p-1
• InChIKey: SOZXJESQDYJYEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• Synonyms: 1-(4-methoxyphenyl)-3-pyridinium-1-ylprop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204655
• PubChem SID: 162044511
• PubChem CID: 5708594

CALCULATED PROPERTIES

• Acid pKa: 12.876209
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6604145
• LogD (pH = 7.4): -1.6604146
• Log P: -1.6604145
• Molar Refractivity: 71.3446 cm^3
• Polarizability: 27.205944 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true