3'-(4-bromophenyl)-5,7,8,9-tetrahydrospiro[-benzo[7]annulene-6,2'-oxirane]-5-one

• ChemBase ID: 85044
• Molecular Formular: C18H15BrO2
• Molecular Mass: 343.2145
• Monoisotopic Mass: 342.02554172
• SMILES: O1C2(C1c1ccc(cc1)Br)C(=O)c1ccccc1CCC2
• Canonical SMILES: Brc1ccc(cc1)C1OC21CCCc1c(C2=O)cccc1
• InChI: InChI=1S/C18H15BrO2/c19-14-9-7-13(8-10-14)17-18(21-17)11-3-5-12-4-1-2-6-15(12)16(18)20/h1-2,4,6-10,17H,3,5,11H2
• InChIKey: FFIGGUZNKZJROU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-bromophenyl)-5,7,8,9-tetrahydrospiro[-benzo[7]annulene-6,2'-oxirane]-5-one
• IUPAC Traditional name: 3'-(4-bromophenyl)-8,9-dihydro-7H-spiro[-benzo[7]annulene-6,2'-oxirane]-5-one
• Synonyms: 2-(4-Bromobenzylidene)-1-benzosuberone epoxide

Database IDs

• MDL Number: MFCD00220690
• PubChem SID: 162072160
• PubChem CID: 2795083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9551797
• LogD (pH = 7.4): 4.9551797
• Log P: 4.9551797
• Molar Refractivity: 85.0724 cm^3
• Polarizability: 32.885517 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true