4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide

C24H16Cl4F9NO2 — CID 149444480

About 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide

4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide (PubChem CID 149444480) has the molecular formula C24H16Cl4F9NO2 and a molecular weight of 663.19 g/mol. Its IUPAC name is 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide
• PubChem CID: 149444480
• Molecular Formula: C24H16Cl4F9NO2
• Molecular Weight: 663.19 g/mol
• Exact Mass: 660.98
• IUPAC Name: 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide
• SMILES: CC(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H16Cl4F9NO2/c1-10(20(40)38-21(23(32,33)34)24(35,36)37)6-18(39)13-4-2-11(7-15(13)25)3-5-14(22(29,30)31)12-8-16(26)19(28)17(27)9-12/h2-5,7-10,14,21H,6H2,1H3,(H,38,40)/b5-3+
• InChIKey: YWKHUALYRPRVRB-HWKANZROSA-N
• XLogP: 9.48
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.19
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	1
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 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide?

The IUPAC name of 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide (CID 149444480) is 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide.

What is the SMILES notation for 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide?

The canonical SMILES for 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide is CC(CC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl)C(=O)NC(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide?

The InChIKey is YWKHUALYRPRVRB-HWKANZROSA-N. The full InChI is InChI=1S/C24H16Cl4F9NO2/c1-10(20(40)38-21(23(32,33)34)24(35,36)37)6-18(39)13-4-2-11(7-15(13)25)3-5-14(22(29,30)31)12-8-16(26)19(28)17(27)9-12/h2-5,7-10,14,21H,6H2,1H3,(H,38,40)/b5-3+.

What are the key properties of 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide?

4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide has a molecular weight of 663.19 g/mol, XLogP of 9.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methyl-4-oxobutanamide is sourced from PubChem (CID 149444480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).