1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone

C21H14Cl4F4O — CID 160893523

About 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone

1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone (PubChem CID 160893523) has the molecular formula C21H14Cl4F4O and a molecular weight of 500.15 g/mol. Its IUPAC name is 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone
• PubChem CID: 160893523
• Molecular Formula: C21H14Cl4F4O
• Molecular Weight: 500.15 g/mol
• Exact Mass: 497.97
• IUPAC Name: 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone
• SMILES: O=C(CC1(F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C21H14Cl4F4O/c22-15-7-11(1-3-13(15)18(30)10-20(26)5-6-20)2-4-14(21(27,28)29)12-8-16(23)19(25)17(24)9-12/h1-4,7-9,14H,5-6,10H2/b4-2+
• InChIKey: SOORDOZHPKNXKF-DUXPYHPUSA-N
• XLogP: 8.73
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.15
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone?

The IUPAC name of 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone (CID 160893523) is 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone.

What is the SMILES notation for 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone?

The canonical SMILES for 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone is O=C(CC1(F)CC1)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone?

The InChIKey is SOORDOZHPKNXKF-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H14Cl4F4O/c22-15-7-11(1-3-13(15)18(30)10-20(26)5-6-20)2-4-14(21(27,28)29)12-8-16(23)19(25)17(24)9-12/h1-4,7-9,14H,5-6,10H2/b4-2+.

What are the key properties of 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone?

1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone has a molecular weight of 500.15 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-(1-fluorocyclopropyl)ethanone is sourced from PubChem (CID 160893523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).