3-(anthracen-9-yl)-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 160727
• Molecular Formular: C24H20O
• Molecular Mass: 324.415
• Monoisotopic Mass: 324.15141526
• SMILES: c1ccc2c(c1)c(c1c(c2)cccc1)CCC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C24H20O/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/h2-13,16H,14-15H2,1H3
• InChIKey: NFSSIRBKTMVUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-(4-methylphenyl)propan-1-one
• Synonyms: 3-(9-Anthracenyl)propionic Acid Ethyl Ester; 3-(9-Anthryl)propionic Acid Ethyl Ester; 9-Anthracenepropanoic Acid Ethyl Ester

Database IDs

• CAS Number: 109690-74-6
• PubChem SID: 162254862
• PubChem CID: 71313449

CALCULATED PROPERTIES

• Acid pKa: 16.587715
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.302177
• LogD (pH = 7.4): 6.302177
• Log P: 6.302177
• Molar Refractivity: 103.7253 cm^3
• Polarizability: 42.577187 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - A678440

A 9-substituted derivative of the polycyclic aromatic hydrocarbon (PAH) Anthracene (A678400).