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

• ChemBase ID: 96208
• Molecular Formular: C17H13FO2
• Molecular Mass: 268.2823232
• Monoisotopic Mass: 268.08995788
• SMILES: O1C2(C1c1ccc(cc1)F)C(=O)c1ccccc1CC2
• Canonical SMILES: Fc1ccc(cc1)C1OC21CCc1c(C2=O)cccc1
• InChI: InChI=1S/C17H13FO2/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: AOJSZYRQBJDUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-(4-fluorophenyl)-3,4-dihydro-1H-spiro[naphthalene-2,2'-oxirane]-1-one
• IUPAC Traditional name: 3'-(4-fluorophenyl)-3,4-dihydrospiro[naphthalene-2,2'-oxirane]-1-one
• Synonyms: 2-(4-Fluorobenzylidene)-1-tetraloneepoxide

Database IDs

• MDL Number: MFCD00220683
• PubChem SID: 162082857
• PubChem CID: 287824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8845603
• LogD (pH = 7.4): 3.8845603
• Log P: 3.8845603
• Molar Refractivity: 73.065 cm^3
• Polarizability: 28.060669 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true