2-(4-benzoylphenoxymethyl)oxirane

• ChemBase ID: 234213
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: O1C(C1)COc1ccc(C(=O)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccccc1)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C16H14O3/c17-16(12-4-2-1-3-5-12)13-6-8-14(9-7-13)18-10-15-11-19-15/h1-9,15H,10-11H2
• InChIKey: LJRIZGQRKVWXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylphenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-benzoylphenoxymethyl)oxirane
• Synonyms: [4-(oxiran-2-ylmethoxy)phenyl](phenyl)methanone

Database IDs

• MDL Number: MFCD06655031
• PubChem SID: 164290123
• PubChem CID: 352816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1161942
• LogD (pH = 7.4): 3.1161942
• Log P: 3.1161942
• Molar Refractivity: 71.8414 cm^3
• Polarizability: 28.139147 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.967

Product Information

• Purity: 95%