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

C26H24BrCl3F3NO2 — CID 123305887

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

2-bromo-N-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (PubChem CID 123305887) has the molecular formula C26H24BrCl3F3NO2 and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-bromo-N-(2,5-dimethyl-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-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• PubChem CID: 123305887
• Molecular Formula: C26H24BrCl3F3NO2
• Molecular Weight: 625.74 g/mol
• Exact Mass: 623.00
• IUPAC Name: 2-bromo-N-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
• SMILES: CCC(C)C(=O)C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)=C(C)C
• InChI: InChI=1S/C26H24BrCl3F3NO2/c1-5-14(4)24(35)23(13(2)3)34-25(36)17-8-6-15(10-19(17)27)7-9-18(26(31,32)33)16-11-20(28)22(30)21(29)12-16/h6-12,14,18H,5H2,1-4H3,(H,34,36)
• InChIKey: DMAOFDBPWJZRBH-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.74
LogP ≤ 5	9.41
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-(2,5-dimethyl-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-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide (CID 123305887) is 2-bromo-N-(2,5-dimethyl-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-(2,5-dimethyl-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-(2,5-dimethyl-4-oxohept-2-en-3-yl)-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide is CCC(C)C(=O)C(NC(=O)c1ccc(C=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Br)=C(C)C.

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

The InChIKey is DMAOFDBPWJZRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrCl3F3NO2/c1-5-14(4)24(35)23(13(2)3)34-25(36)17-8-6-15(10-19(17)27)7-9-18(26(31,32)33)16-11-20(28)22(30)21(29)12-16/h6-12,14,18H,5H2,1-4H3,(H,34,36).

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

2-bromo-N-(2,5-dimethyl-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 625.74 g/mol, XLogP of 9.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(2,5-dimethyl-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 123305887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).