2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

C22H16BrCl3F3NO2 — CID 123309960

About 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide

2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123309960) has the molecular formula C22H16BrCl3F3NO2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123309960
• Molecular Formula: C22H16BrCl3F3NO2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 566.94
• IUPAC Name: 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: C=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)CC
• InChI: InChI=1S/C22H16BrCl3F3NO2/c1-3-19(31)11(2)30-21(32)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)20(26)18(25)10-13/h4-10,15H,2-3H2,1H3,(H,30,32)
• InChIKey: QDWNGNRRGIPBQK-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123309960) is 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

What is the SMILES notation for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The canonical SMILES for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is C=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)CC.

What is the InChIKey of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The InChIKey is QDWNGNRRGIPBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl3F3NO2/c1-3-19(31)11(2)30-21(32)14-6-4-12(8-16(14)23)5-7-15(22(27,28)29)13-9-17(24)20(26)18(25)10-13/h4-10,15H,2-3H2,1H3,(H,30,32).

What are the key properties of 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 569.63 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(3-oxopent-1-en-2-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123309960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).