4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile

C21H18N2 — CID 57091596

IUPAC4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cc2ccc(C=CCC#N)cc2)cc1
InChIInChI=1S/C21H18N2/c22-15-3-1-5-18-7-11-20(12-8-18)17-21-13-9-19(10-14-21)6-2-4-16-23/h1-2,5-14H,3-4,17H2
InChIKeyIFHYEGVYHPDVFT-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.13
Rot. Bonds6

About 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile

4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile (PubChem CID 57091596) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
PubChem CID57091596
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccc(Cc2ccc(C=CCC#N)cc2)cc1
InChIInChI=1S/C21H18N2/c22-15-3-1-5-18-7-11-20(12-8-18)17-21-13-9-19(10-14-21)6-2-4-16-23/h1-2,5-14H,3-4,17H2
InChIKeyIFHYEGVYHPDVFT-UHFFFAOYSA-N
XLogP5.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile 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

Benzenepropanenitrile
CID 12581
Diphenylacetonitrile
CID 6837
(2.2)Paracyclophane
CID 74210
2-Cyano-4'-methylbiphenyl
CID 145512
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
Benzenebutanenitrile
CID 74897
1,4-Dicyanobenzene
CID 12172
(1,1'-Biphenyl)-4,4'-dicarbonitrile
CID 15321
(1,1'-Biphenyl)-4-carbonitrile
CID 18021
alpha-(Diphenylmethylene)benzeneacetonitrile
CID 22743
1,3-Diphenylpropane
CID 14125
(1,1'-Biphenyl)-2-carbonitrile
CID 141162

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile?
The IUPAC name of 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile (CID 57091596) is 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile?
The canonical SMILES for 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile is N#CCC=Cc1ccc(Cc2ccc(C=CCC#N)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile?
The InChIKey is IFHYEGVYHPDVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c22-15-3-1-5-18-7-11-20(12-8-18)17-21-13-9-19(10-14-21)6-2-4-16-23/h1-2,5-14H,3-4,17H2.
What are the key properties of 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile?
4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3-cyanoprop-1-enyl)phenyl]methyl]phenyl]but-3-enenitrile is sourced from PubChem (CID 57091596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).