1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine

C23H17Cl2F3N2O4 — CID 126206827

About 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine

1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine (PubChem CID 126206827) has the molecular formula C23H17Cl2F3N2O4 and a molecular weight of 513.30 g/mol. Its IUPAC name is 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine.

Molecular Properties

• Compound Name: 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
• PubChem CID: 126206827
• Molecular Formula: C23H17Cl2F3N2O4
• Molecular Weight: 513.30 g/mol
• Exact Mass: 512.05
• IUPAC Name: 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
• SMILES: CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H17Cl2F3N2O4/c1-3-33-21-9-14(12-29-16-6-4-13(2)17(24)11-16)8-18(25)22(21)34-20-7-5-15(23(26,27)28)10-19(20)30(31)32/h4-12H,3H2,1-2H3/b29-12+
• InChIKey: IOOHTWMQMYKJDG-XKJRVUDJSA-N
• XLogP: 8.17
• TPSA: 73.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.30
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine?

The IUPAC name of 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine (CID 126206827) is 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine.

What is the SMILES notation for 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine?

The canonical SMILES for 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine is CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine?

The InChIKey is IOOHTWMQMYKJDG-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O4/c1-3-33-21-9-14(12-29-16-6-4-13(2)17(24)11-16)8-18(25)22(21)34-20-7-5-15(23(26,27)28)10-19(20)30(31)32/h4-12H,3H2,1-2H3/b29-12+.

What are the key properties of 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine?

1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine has a molecular weight of 513.30 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine is sourced from PubChem (CID 126206827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).