1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone

C22H18Cl2F4O2S — CID 147180389

About 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone

1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone (PubChem CID 147180389) has the molecular formula C22H18Cl2F4O2S and a molecular weight of 493.35 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone
• PubChem CID: 147180389
• Molecular Formula: C22H18Cl2F4O2S
• Molecular Weight: 493.35 g/mol
• Exact Mass: 492.03
• IUPAC Name: 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone
• SMILES: COc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)CC1CSC1
• InChI: InChI=1S/C22H18Cl2F4O2S/c1-30-20-7-12(2-4-15(20)19(29)6-13-10-31-11-13)3-5-16(22(26,27)28)14-8-17(23)21(25)18(24)9-14/h2-5,7-9,13,16H,6,10-11H2,1H3/b5-3+
• InChIKey: BZMFWHIPVDSDOM-HWKANZROSA-N
• XLogP: 7.44
• TPSA: 26.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.35
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone?

The IUPAC name of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone (CID 147180389) is 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone.

What is the SMILES notation for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone?

The canonical SMILES for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone is COc1cc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)CC1CSC1.

What is the InChIKey of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone?

The InChIKey is BZMFWHIPVDSDOM-HWKANZROSA-N. The full InChI is InChI=1S/C22H18Cl2F4O2S/c1-30-20-7-12(2-4-15(20)19(29)6-13-10-31-11-13)3-5-16(22(26,27)28)14-8-17(23)21(25)18(24)9-14/h2-5,7-9,13,16H,6,10-11H2,1H3/b5-3+.

What are the key properties of 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone?

1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone has a molecular weight of 493.35 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methoxyphenyl]-2-(thietan-3-yl)ethanone is sourced from PubChem (CID 147180389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).