2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

C23H13Cl3F7NO — CID 160606081

About 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone

2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 160606081) has the molecular formula C23H13Cl3F7NO and a molecular weight of 558.71 g/mol. Its IUPAC name is 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160606081
• Molecular Formula: C23H13Cl3F7NO
• Molecular Weight: 558.71 g/mol
• Exact Mass: 557.00
• IUPAC Name: 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
• SMILES: O=C(Cn1cccc1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H13Cl3F7NO/c24-17-8-13(9-18(25)21(17)26)15(22(28,29)30)10-19(27)12-3-4-14(16(7-12)23(31,32)33)20(35)11-34-5-1-2-6-34/h1-10,15H,11H2/b19-10-
• InChIKey: REWQAZPQPMLHPY-GRSHGNNSSA-N
• XLogP: 9.01
• TPSA: 22.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone (CID 160606081) is 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is O=C(Cn1cccc1)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

The InChIKey is REWQAZPQPMLHPY-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H13Cl3F7NO/c24-17-8-13(9-18(25)21(17)26)15(22(28,29)30)10-19(27)12-3-4-14(16(7-12)23(31,32)33)20(35)11-34-5-1-2-6-34/h1-10,15H,11H2/b19-10-.

What are the key properties of 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone?

2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 558.71 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160606081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).