4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile

C24H19FN4 — CID 75203727

IUPAC4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19FN4/c1-16-12-19(4-3-11-26)13-17(2)24(16)29-21-9-10-22(25)23(14-21)28-20-7-5-18(15-27)6-8-20/h3-10,12-14,28-29H,1-2H3/b4-3+
InChIKeyBHHLPUBPTBVXSQ-ONEGZZNKSA-N
MW382.44 g/mol
LogP6.34
Rot. Bonds5

About 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile

4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile (PubChem CID 75203727) has the molecular formula C24H19FN4 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile
PubChem CID75203727
Molecular FormulaC24H19FN4
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Name4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C24H19FN4/c1-16-12-19(4-3-11-26)13-17(2)24(16)29-21-9-10-22(25)23(14-21)28-20-7-5-18(15-27)6-8-20/h3-10,12-14,28-29H,1-2H3/b4-3+
InChIKeyBHHLPUBPTBVXSQ-ONEGZZNKSA-N
XLogP6.34
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile?
The IUPAC name of 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile (CID 75203727) is 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile.
What is the SMILES notation for 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile?
The canonical SMILES for 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile?
The InChIKey is BHHLPUBPTBVXSQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H19FN4/c1-16-12-19(4-3-11-26)13-17(2)24(16)29-21-9-10-22(25)23(14-21)28-20-7-5-18(15-27)6-8-20/h3-10,12-14,28-29H,1-2H3/b4-3+.
What are the key properties of 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile?
4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile has a molecular weight of 382.44 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-2-fluoroanilino]benzonitrile is sourced from PubChem (CID 75203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).