N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

C26H22Br2F3N3O6 — CID 126320899

About N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide

N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126320899) has the molecular formula C26H22Br2F3N3O6 and a molecular weight of 689.28 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• PubChem CID: 126320899
• Molecular Formula: C26H22Br2F3N3O6
• Molecular Weight: 689.28 g/mol
• Exact Mass: 686.98
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)cc1OCC
• InChI: InChI=1S/C26H22Br2F3N3O6/c1-3-9-39-22-7-5-16(12-23(22)38-4-2)25(35)33-32-14-15-10-18(27)24(19(28)11-15)40-21-8-6-17(26(29,30)31)13-20(21)34(36)37/h5-8,10-14H,3-4,9H2,1-2H3,(H,33,35)/b32-14+
• InChIKey: HCJUVJVDGFSZKZ-HIWRWHBISA-N
• XLogP: 7.88
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.28
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126320899) is N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Br)c2)cc1OCC.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The InChIKey is HCJUVJVDGFSZKZ-HIWRWHBISA-N. The full InChI is InChI=1S/C26H22Br2F3N3O6/c1-3-9-39-22-7-5-16(12-23(22)38-4-2)25(35)33-32-14-15-10-18(27)24(19(28)11-15)40-21-8-6-17(26(29,30)31)13-20(21)34(36)37/h5-8,10-14H,3-4,9H2,1-2H3,(H,33,35)/b32-14+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 689.28 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126320899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).