2-[2-(methoxymethoxy)benzoyl]-3-(4-nitrophenyl)oxirane

• ChemBase ID: 83582
• Molecular Formular: C17H15NO6
• Molecular Mass: 329.3041
• Monoisotopic Mass: 329.08993721
• SMILES: O1C(C1c1ccc(cc1)[N+](=O)[O-])C(=O)c1ccccc1OCOC
• Canonical SMILES: COCOc1ccccc1C(=O)C1OC1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H15NO6/c1-22-10-23-14-5-3-2-4-13(14)15(19)17-16(24-17)11-6-8-12(9-7-11)18(20)21/h2-9,16-17H,10H2,1H3
• InChIKey: WMGSAHVWIFUGFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methoxymethoxy)benzoyl]-3-(4-nitrophenyl)oxirane
• IUPAC Traditional name: 2-[2-(methoxymethoxy)benzoyl]-3-(4-nitrophenyl)oxirane
• Synonyms: [2-(methoxymethoxy)phenyl][3-(4-nitrophenyl)oxiran-2-yl]methanone

Database IDs

• MDL Number: MFCD00101653
• PubChem SID: 162070699
• PubChem CID: 2780552

CALCULATED PROPERTIES

• Acid pKa: 14.903318
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0268817
• LogD (pH = 7.4): 3.0268817
• Log P: 3.0268817
• Molar Refractivity: 84.6142 cm^3
• Polarizability: 32.43105 Å^3
• Polar Surface Area: 93.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true