4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile

C23H17FN4 — CID 75203726

IUPAC4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H17FN4/c1-16-13-17(3-2-12-25)6-11-22(16)28-20-9-10-21(24)23(14-20)27-19-7-4-18(15-26)5-8-19/h2-11,13-14,27-28H,1H3/b3-2+
InChIKeyGNSZRQKOEXOWIH-NSCUHMNNSA-N
MW368.42 g/mol
LogP6.03
Rot. Bonds5

About 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile

4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile (PubChem CID 75203726) has the molecular formula C23H17FN4 and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile
PubChem CID75203726
Molecular FormulaC23H17FN4
Molecular Weight368.42 g/mol
Exact Mass368.14
IUPAC Name4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H17FN4/c1-16-13-17(3-2-12-25)6-11-22(16)28-20-9-10-21(24)23(14-20)27-19-7-4-18(15-26)5-8-19/h2-11,13-14,27-28H,1H3/b3-2+
InChIKeyGNSZRQKOEXOWIH-NSCUHMNNSA-N
XLogP6.03
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 56.03
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-methylanilino]-2-fluoroanilino]benzonitrile?
The IUPAC name of 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile (CID 75203726) is 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile.
What is the SMILES notation for 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile?
The canonical SMILES for 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile is Cc1cc(/C=C/C#N)ccc1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile?
The InChIKey is GNSZRQKOEXOWIH-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H17FN4/c1-16-13-17(3-2-12-25)6-11-22(16)28-20-9-10-21(24)23(14-20)27-19-7-4-18(15-26)5-8-19/h2-11,13-14,27-28H,1H3/b3-2+.
What are the key properties of 4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile?
4-[5-[4-[(E)-2-cyanoethenyl]-2-methylanilino]-2-fluoroanilino]benzonitrile has a molecular weight of 368.42 g/mol, XLogP of 6.03, 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-methylanilino]-2-fluoroanilino]benzonitrile is sourced from PubChem (CID 75203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).