3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

C23H18F3N3O6 — CID 126332450

About 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide

3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (PubChem CID 126332450) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126332450
• Molecular Formula: C23H18F3N3O6
• Molecular Weight: 489.41 g/mol
• Exact Mass: 489.11
• IUPAC Name: 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1ccc(C(=O)N/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C23H18F3N3O6/c1-33-20-8-6-15(11-21(20)34-2)22(30)28-27-13-14-4-3-5-17(10-14)35-19-9-7-16(23(24,25)26)12-18(19)29(31)32/h3-13H,1-2H3,(H,28,30)/b27-13+
• InChIKey: JPQRSXBLANHUOV-UVHMKAGCSA-N
• XLogP: 5.19
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	5.19
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 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide (CID 126332450) is 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

The InChIKey is JPQRSXBLANHUOV-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-33-20-8-6-15(11-21(20)34-2)22(30)28-27-13-14-4-3-5-17(10-14)35-19-9-7-16(23(24,25)26)12-18(19)29(31)32/h3-13H,1-2H3,(H,28,30)/b27-13+.

What are the key properties of 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide?

3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide has a molecular weight of 489.41 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126332450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).