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

C25H22BrCl3F3NO2 — CID 123865073

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

2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123865073) has the molecular formula C25H22BrCl3F3NO2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123865073
• Molecular Formula: C25H22BrCl3F3NO2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 608.99
• IUPAC Name: 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CC=C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)C(=O)C(C)CC
• InChI: InChI=1S/C25H22BrCl3F3NO2/c1-4-13(3)23(34)21(5-2)33-24(35)16-8-6-14(10-18(16)26)7-9-17(25(30,31)32)15-11-19(27)22(29)20(28)12-15/h5-13,17H,4H2,1-3H3,(H,33,35)
• InChIKey: CCYAVOAIVYGVSL-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	9.02
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-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide?

The IUPAC name of 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123865073) is 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide.

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

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

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

The InChIKey is CCYAVOAIVYGVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl3F3NO2/c1-4-13(3)23(34)21(5-2)33-24(35)16-8-6-14(10-18(16)26)7-9-17(25(30,31)32)15-11-19(27)22(29)20(28)12-15/h5-13,17H,4H2,1-3H3,(H,33,35).

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

2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide has a molecular weight of 611.71 g/mol, XLogP of 9.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(5-methyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is sourced from PubChem (CID 123865073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).