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

• ChemBase ID: 80060
• Molecular Formular: C24H18O2
• Molecular Mass: 338.39852
• Monoisotopic Mass: 338.13067982
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C24H18O2/c1-26-20-12-10-17(11-13-20)24(25)15-14-23-21-8-4-2-6-18(21)16-19-7-3-5-9-22(19)23/h2-16H,1H3
• InChIKey: DEGUZIIIXRXDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276140
• PubChem SID: 162067180
• PubChem CID: 5708652

CALCULATED PROPERTIES

• Acid pKa: 16.625105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7116075
• LogD (pH = 7.4): 5.7116075
• Log P: 5.7116075
• Molar Refractivity: 106.2406 cm^3
• Polarizability: 43.096027 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false