3-(4-chlorophenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one

• ChemBase ID: 84989
• Molecular Formular: C15H15ClO2
• Molecular Mass: 262.7314
• Monoisotopic Mass: 262.0760574
• SMILES: O1C2(C1CCCC2)C(=O)/C=C/c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/C(=O)C12CCCCC2O1
• InChI: InChI=1S/C15H15ClO2/c16-12-7-4-11(5-8-12)6-9-13(17)15-10-2-1-3-14(15)18-15/h4-9,14H,1-3,10H2
• InChIKey: DZUGPBOOSZGKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-{7-oxabicyclo[4.1.0]heptan-1-yl}prop-2-en-1-one
• Synonyms: 3-(4-chlorophenyl)-1-perhydro-1-benzoxiren-1-ylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00220480
• PubChem SID: 162072105
• PubChem CID: 5712152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.366726
• LogD (pH = 7.4): 4.366726
• Log P: 4.366726
• Molar Refractivity: 72.0234 cm^3
• Polarizability: 27.901413 Å^3
• Polar Surface Area: 29.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true