4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile

C₂₅H₁₇F₃N₄O₃ — CID 118275516

About 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile

4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile (PubChem CID 118275516) has the molecular formula C₂₅H₁₇F₃N₄O₃ and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
• PubChem CID: 118275516
• Molecular Formula: C₂₅H₁₇F₃N₄O₃
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.13
• IUPAC Name: 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
• SMILES: C=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C25H17F3N4O3/c1-14-8-18(16(3)12-29)9-15(2)24(14)35-23-11-21(31-19-6-4-17(13-30)5-7-19)22(32(33)34)10-20(23)25(26,27)28/h4-11,31H,3H2,1-2H3
• InChIKey: WLOZNUNECJCOCO-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 111.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile?

The IUPAC name of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile (CID 118275516) is 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile.

What is the SMILES notation for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile?

The canonical SMILES for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile is C=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2C(F)(F)F)c(C)c1.

What is the InChIKey of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile?

The InChIKey is WLOZNUNECJCOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c1-14-8-18(16(3)12-29)9-15(2)24(14)35-23-11-21(31-19-6-4-17(13-30)5-7-19)22(32(33)34)10-20(23)25(26,27)28/h4-11,31H,3H2,1-2H3.

What are the key properties of 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile?

4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile has a molecular weight of 478.43 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile is sourced from PubChem (CID 118275516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118275516 — identifiers, structure, computed properties (public domain)

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