3-(4-chlorophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

• ChemBase ID: 84986
• Molecular Formular: C12H11ClO2
• Molecular Mass: 222.66754
• Monoisotopic Mass: 222.04475727
• SMILES: O1C(C1)(C(=O)/C=C/c1ccc(cc1)Cl)C
• Canonical SMILES: O=C(C1(C)OC1)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClO2/c1-12(8-15-12)11(14)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3
• InChIKey: FTICWRZAOPJWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
• Synonyms: 3-(4-chlorophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00220477
• PubChem SID: 162072102
• PubChem CID: 5712149

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.368832
• LogD (pH = 7.4): 3.368832
• Log P: 3.368832
• Molar Refractivity: 60.3588 cm^3
• Polarizability: 23.10955 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true