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

• ChemBase ID: 79757
• Molecular Formular: C15H13Cl2NO2
• Molecular Mass: 310.17522
• Monoisotopic Mass: 309.03233402
• SMILES: [n+]1(cc(ccc1)Cl)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cl.[Cl-]
• InChI: InChI=1S/C15H13ClNO2.ClH/c1-19-14-6-4-12(5-7-14)15(18)8-10-17-9-2-3-13(16)11-17;/h2-11H,1H3;1H/q+1;/p-1
• InChIKey: WRLVEZLHFWOXBK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204667
• PubChem SID: 162044520
• PubChem CID: 5708610

CALCULATED PROPERTIES

• Acid pKa: 12.85103
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0563698
• LogD (pH = 7.4): -1.0563701
• Log P: -1.0563698
• Molar Refractivity: 76.1494 cm^3
• Polarizability: 29.10012 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true