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

• ChemBase ID: 85038
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: O1C2(C1c1ccc(cc1)OC)C(=O)c1ccccc1CC2
• Canonical SMILES: COc1ccc(cc1)C1OC21CCc1c(C2=O)cccc1
• InChI: InChI=1S/C18H16O3/c1-20-14-8-6-13(7-9-14)17-18(21-17)11-10-12-4-2-3-5-15(12)16(18)19/h2-9,17H,10-11H2,1H3
• InChIKey: CBVVFQBKKXIOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220682
• PubChem SID: 162072154
• PubChem CID: 2795079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5841873
• LogD (pH = 7.4): 3.5841873
• Log P: 3.5841873
• Molar Refractivity: 79.3118 cm^3
• Polarizability: 30.92299 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true