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

• ChemBase ID: 80062
• Molecular Formular: C23H15BrO
• Molecular Mass: 387.2686
• Monoisotopic Mass: 386.0306271
• SMILES: O=C(c1cc(ccc1)Br)/C=C/c1c2c(cc3ccccc13)cccc2
• Canonical SMILES: Brc1cccc(c1)C(=O)/C=C/c1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C23H15BrO/c24-19-9-5-8-18(15-19)23(25)13-12-22-20-10-3-1-6-16(20)14-17-7-2-4-11-21(17)22/h1-15H
• InChIKey: OOYGRLHZCLKWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(anthracen-9-yl)-1-(3-bromophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(anthracen-9-yl)-1-(3-bromophenyl)prop-2-en-1-one
• Synonyms: 3-(9-Anthryl)-1-(3-bromophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276143
• PubChem SID: 162067182
• PubChem CID: 5708654

CALCULATED PROPERTIES

• Acid pKa: 16.324577
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6380315
• LogD (pH = 7.4): 6.6380315
• Log P: 6.6380315
• Molar Refractivity: 107.4002 cm^3
• Polarizability: 43.012413 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant