1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine

C23H18BrF3N2O5 — CID 126223316

About 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine

1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine (PubChem CID 126223316) has the molecular formula C23H18BrF3N2O5 and a molecular weight of 539.30 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine.

Molecular Properties

• Compound Name: 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
• PubChem CID: 126223316
• Molecular Formula: C23H18BrF3N2O5
• Molecular Weight: 539.30 g/mol
• Exact Mass: 538.04
• IUPAC Name: 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine
• SMILES: CCOc1ccc(/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1
• InChI: InChI=1S/C23H18BrF3N2O5/c1-3-33-17-7-5-16(6-8-17)28-13-14-10-18(24)22(21(11-14)32-2)34-20-9-4-15(23(25,26)27)12-19(20)29(30)31/h4-13H,3H2,1-2H3/b28-13+
• InChIKey: RXIUPACKPQNUAS-XODNFHPESA-N
• XLogP: 7.33
• TPSA: 83.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.30
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?

The IUPAC name of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine (CID 126223316) is 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine.

What is the SMILES notation for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?

The canonical SMILES for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine is CCOc1ccc(/N=C/c2cc(Br)c(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(OC)c2)cc1.

What is the InChIKey of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?

The InChIKey is RXIUPACKPQNUAS-XODNFHPESA-N. The full InChI is InChI=1S/C23H18BrF3N2O5/c1-3-33-17-7-5-16(6-8-17)28-13-14-10-18(24)22(21(11-14)32-2)34-20-9-4-15(23(25,26)27)12-19(20)29(30)31/h4-13H,3H2,1-2H3/b28-13+.

What are the key properties of 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine?

1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine has a molecular weight of 539.30 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-bromo-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethoxyphenyl)methanimine is sourced from PubChem (CID 126223316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).