5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide

C24H16Cl4F3N3O6 — CID 159704256

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide (PubChem CID 159704256) has the molecular formula C24H16Cl4F3N3O6 and a molecular weight of 641.21 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide
• PubChem CID: 159704256
• Molecular Formula: C24H16Cl4F3N3O6
• Molecular Weight: 641.21 g/mol
• Exact Mass: 638.97
• IUPAC Name: 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide
• SMILES: O=C(COc1c(Cl)cc(Cl)cc1Cl)NCCNC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16Cl4F3N3O6/c25-13-8-17(27)22(18(28)9-13)39-11-21(35)32-5-6-33-23(36)15-10-14(2-3-19(15)34(37)38)40-20-4-1-12(7-16(20)26)24(29,30)31/h1-4,7-10H,5-6,11H2,(H,32,35)(H,33,36)
• InChIKey: MXZWWTUDKLZGOQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.21
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide?

The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide (CID 159704256) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide.

What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide?

The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide is O=C(COc1c(Cl)cc(Cl)cc1Cl)NCCNC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide?

The InChIKey is MXZWWTUDKLZGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl4F3N3O6/c25-13-8-17(27)22(18(28)9-13)39-11-21(35)32-5-6-33-23(36)15-10-14(2-3-19(15)34(37)38)40-20-4-1-12(7-16(20)26)24(29,30)31/h1-4,7-10H,5-6,11H2,(H,32,35)(H,33,36).

What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide?

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide has a molecular weight of 641.21 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-[2-[[2-(2,4,6-trichlorophenoxy)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 159704256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).