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

C25H17F3N4O3 — CID 118275516

IUPAC4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2C(F)(F)F)c(C)c1
InChIInChI=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
InChIKeyWLOZNUNECJCOCO-UHFFFAOYSA-N
MW478.43 g/mol
LogP7.17
Rot. Bonds6

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 Name4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
PubChem CID118275516
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC Name4-[5-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]-2-nitro-4-(trifluoromethyl)anilino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2C(F)(F)F)c(C)c1
InChIInChI=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
InChIKeyWLOZNUNECJCOCO-UHFFFAOYSA-N
XLogP7.17
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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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).