3-(anthracen-9-yl)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 85084
• Molecular Formular: C24H18O
• Molecular Mass: 322.39912
• Monoisotopic Mass: 322.1357652
• SMILES: O=C(c1ccc(cc1)C)/C=C/c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C24H18O/c1-17-10-12-18(13-11-17)24(25)15-14-23-21-8-4-2-6-19(21)16-20-7-3-5-9-22(20)23/h2-16H,1H3
• InChIKey: GOBDEDKAAMHGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: 3-(9-anthryl)-1-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276138
• PubChem SID: 162072200
• PubChem CID: 5712184

CALCULATED PROPERTIES

• Acid pKa: 16.586363
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3827004
• LogD (pH = 7.4): 6.3827004
• Log P: 6.3827004
• Molar Refractivity: 104.8186 cm^3
• Polarizability: 42.43863 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false