3'-(4-bromophenyl)-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one

• ChemBase ID: 85040
• Molecular Formular: C17H13BrO2
• Molecular Mass: 329.18792
• Monoisotopic Mass: 328.00989166
• SMILES: O1C2(C1c1ccc(cc1)Br)C(=O)c1ccccc1CC2
• Canonical SMILES: Brc1ccc(cc1)C1OC21CCc1c(C2=O)cccc1
• InChI: InChI=1S/C17H13BrO2/c18-13-7-5-12(6-8-13)16-17(20-16)10-9-11-3-1-2-4-14(11)15(17)19/h1-8,16H,9-10H2
• InChIKey: KCIJKKMJZDOIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-bromophenyl)-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one
• IUPAC Traditional name: 3'-(4-bromophenyl)-3,4-dihydrospiro[naphthalene-2,2'-oxirane]-1-one
• Synonyms: 2-(4-Bromobenzylidene)-1-tetralone epoxide

Database IDs

• MDL Number: MFCD00220685
• PubChem SID: 162072156
• PubChem CID: 2795080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.510611
• LogD (pH = 7.4): 4.510611
• Log P: 4.510611
• Molar Refractivity: 80.4714 cm^3
• Polarizability: 31.127296 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true