3'-(4-methoxyphenyl)-1,3-dihydrospiro[indene-2,2'-oxirane]-3-one

• ChemBase ID: 85034
• Molecular Formular: C17H14O3
• Molecular Mass: 266.29126
• Monoisotopic Mass: 266.09429431
• SMILES: O1C2(C1c1ccc(cc1)OC)C(=O)c1ccccc1C2
• Canonical SMILES: COc1ccc(cc1)C1OC21Cc1c(C2=O)cccc1
• InChI: InChI=1S/C17H14O3/c1-19-13-8-6-11(7-9-13)16-17(20-16)10-12-4-2-3-5-14(12)15(17)18/h2-9,16H,10H2,1H3
• InChIKey: LZNLWNYATXBVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220677
• PubChem SID: 162072150
• PubChem CID: 2795075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1396184
• LogD (pH = 7.4): 3.1396184
• Log P: 3.1396184
• Molar Refractivity: 74.7108 cm^3
• Polarizability: 29.080126 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true