3-(4-methylphenyl)-1-(pentamethylphenyl)prop-2-en-1-one

• ChemBase ID: 82303
• Molecular Formular: C21H24O
• Molecular Mass: 292.41466
• Monoisotopic Mass: 292.18271539
• SMILES: O=C(c1c(c(c(c(c1C)C)C)C)C)/C=C/c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C21H24O/c1-13-7-9-19(10-8-13)11-12-20(22)21-17(5)15(3)14(2)16(4)18(21)6/h7-12H,1-6H3
• InChIKey: HHIXBTDSXAQABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122692
• PubChem SID: 162069422
• PubChem CID: 5708946

CALCULATED PROPERTIES

• Acid pKa: 17.417454
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.970854
• LogD (pH = 7.4): 6.970854
• Log P: 6.970854
• Molar Refractivity: 97.1242 cm^3
• Polarizability: 35.9954 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false