2-[2-(benzyloxy)-5-nitrobenzoyl]-3-phenyloxirane

• ChemBase ID: 83580
• Molecular Formular: C22H17NO5
• Molecular Mass: 375.37408
• Monoisotopic Mass: 375.11067265
• SMILES: O1C(C1c1ccccc1)C(=O)c1cc(ccc1OCc1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(ccc1OCc1ccccc1)[N+](=O)[O-])C1OC1c1ccccc1
• InChI: InChI=1S/C22H17NO5/c24-20(22-21(28-22)16-9-5-2-6-10-16)18-13-17(23(25)26)11-12-19(18)27-14-15-7-3-1-4-8-15/h1-13,21-22H,14H2
• InChIKey: OBBWFRWLFOITFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzyloxy)-5-nitrobenzoyl]-3-phenyloxirane
• IUPAC Traditional name: 2-[2-(benzyloxy)-5-nitrobenzoyl]-3-phenyloxirane
• Synonyms: [2-(benzyloxy)-5-nitrophenyl](3-phenyloxiran-2-yl)methanone

Database IDs

• MDL Number: MFCD00101652
• PubChem SID: 162070697
• PubChem CID: 2780548

CALCULATED PROPERTIES

• Acid pKa: 14.949665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6882296
• LogD (pH = 7.4): 4.6882296
• Log P: 4.6882296
• Molar Refractivity: 103.3738 cm^3
• Polarizability: 39.42548 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true