1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 80892
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: n1ccc(cc1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1ccncc1
• InChI: InChI=1S/C19H21NO/c1-12-13(2)15(4)19(16(5)14(12)3)18(21)7-6-17-8-10-20-11-9-17/h6-11H,1-5H3
• InChIKey: QPZHCBCJLYPUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: 1-(pentamethylphenyl)-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: 1-(2,3,4,5,6-pentamethylphenyl)-3-(4-pyridyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00118898
• PubChem SID: 162068011
• PubChem CID: 5708718

CALCULATED PROPERTIES

• Acid pKa: 16.99539
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.10018
• LogD (pH = 7.4): 5.2375994
• Log P: 5.23976
• Molar Refractivity: 89.9261 cm^3
• Polarizability: 33.291473 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false