1-[4-(2,2-dichlorocyclopropyl)phenyl]-3-phenylprop-2-en-1-one

• ChemBase ID: 84899
• Molecular Formular: C18H14Cl2O
• Molecular Mass: 317.20916
• Monoisotopic Mass: 316.04217043
• SMILES: ClC1(C(c2ccc(cc2)C(=O)/C=C/c2ccccc2)C1)Cl
• Canonical SMILES: O=C(c1ccc(cc1)C1CC1(Cl)Cl)/C=C/c1ccccc1
• InChI: InChI=1S/C18H14Cl2O/c19-18(20)12-16(18)14-7-9-15(10-8-14)17(21)11-6-13-4-2-1-3-5-13/h1-11,16H,12H2
• InChIKey: FAROOPRYVAAPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,2-dichlorocyclopropyl)phenyl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-[4-(2,2-dichlorocyclopropyl)phenyl]-3-phenylprop-2-en-1-one
• Synonyms: 1-[4-(2,2-dichlorocyclopropyl)phenyl]-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00208356
• PubChem SID: 162072015
• PubChem CID: 5712134

CALCULATED PROPERTIES

• Acid pKa: 16.96206
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2176237
• LogD (pH = 7.4): 5.2176237
• Log P: 5.2176237
• Molar Refractivity: 89.5662 cm^3
• Polarizability: 33.687504 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false