4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile

C18H11ClN2 — CID 102346043

IUPAC4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C=C(\Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H11ClN2/c19-18(17-10-8-16(13-21)9-11-17)3-1-2-14-4-6-15(12-20)7-5-14/h1-11H/b2-1+,18-3-
InChIKeyALBHBHPPTWGBPL-WMXJQNAUSA-N
MW290.75 g/mol
LogP4.72
Rot. Bonds3

About 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile

4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile (PubChem CID 102346043) has the molecular formula C18H11ClN2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile
PubChem CID102346043
Molecular FormulaC18H11ClN2
Molecular Weight290.75 g/mol
Exact Mass290.06
IUPAC Name4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C=C(\Cl)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H11ClN2/c19-18(17-10-8-16(13-21)9-11-17)3-1-2-14-4-6-15(12-20)7-5-14/h1-11H/b2-1+,18-3-
InChIKeyALBHBHPPTWGBPL-WMXJQNAUSA-N
XLogP4.72
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
1,4-Dicyanobenzene
CID 12172
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
4-Cyanostilbene
CID 5375774
Diphenylmethylenemalononitrile
CID 25226
Benzeneacetonitrile, alpha-(phenylmethylene)-
CID 1268120
4'-Octyl-4-cyanobiphenyl
CID 104289
2-((4-Cyanophenyl)methylene)propanedinitrile
CID 37583
4,4'-Dicyanostilbene
CID 759338
3-(p-Chlorophenyl)-2-phenylacrylonitrile
CID 682089
4,4'-(p-Phenylenediethene-2,1-diyl)bisbenzonitrile
CID 5379112

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile (CID 102346043) is 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile is N#Cc1ccc(/C=C/C=C(\Cl)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile?
The InChIKey is ALBHBHPPTWGBPL-WMXJQNAUSA-N. The full InChI is InChI=1S/C18H11ClN2/c19-18(17-10-8-16(13-21)9-11-17)3-1-2-14-4-6-15(12-20)7-5-14/h1-11H/b2-1+,18-3-.
What are the key properties of 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile?
4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile has a molecular weight of 290.75 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-4-chloro-4-(4-cyanophenyl)buta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 102346043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).