3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 85077
• Molecular Formular: C13H9BrO2
• Molecular Mass: 277.11336
• Monoisotopic Mass: 275.97859153
• SMILES: o1c(ccc1)C(=O)/C=C/c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)/C=C/C(=O)c1ccco1
• InChI: InChI=1S/C13H9BrO2/c14-11-6-3-10(4-7-11)5-8-12(15)13-2-1-9-16-13/h1-9H
• InChIKey: FLNKMHRHZKBOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-bromophenyl)-1-(furan-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-bromophenyl)-1-(2-furyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00276131
• PubChem SID: 162072193
• PubChem CID: 5712177

CALCULATED PROPERTIES

• Acid pKa: 15.094047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7193246
• LogD (pH = 7.4): 3.7193246
• Log P: 3.7193246
• Molar Refractivity: 66.8907 cm^3
• Polarizability: 24.962547 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true