2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile

C20H17N — CID 102516958

IUPAC2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
SMILESCc1ccc(/C=C/C(C#N)CC#Cc2ccccc2)cc1
InChIInChI=1S/C20H17N/c1-17-10-12-19(13-11-17)14-15-20(16-21)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-15,20H,9H2,1H3/b15-14+
InChIKeyXGGVXQYKNFKZSC-CCEZHUSRSA-N
MW271.36 g/mol
LogP4.59
Rot. Bonds3

About 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile

2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile (PubChem CID 102516958) has the molecular formula C20H17N and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
PubChem CID102516958
Molecular FormulaC20H17N
Molecular Weight271.36 g/mol
Exact Mass271.14
IUPAC Name2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
SMILESCc1ccc(/C=C/C(C#N)CC#Cc2ccccc2)cc1
InChIInChI=1S/C20H17N/c1-17-10-12-19(13-11-17)14-15-20(16-21)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-15,20H,9H2,1H3/b15-14+
InChIKeyXGGVXQYKNFKZSC-CCEZHUSRSA-N
XLogP4.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile 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

2-[(E)-2-phenylethenyl]pentanenitrile
CID 102025901
[5-methyl-3-[(E)-2-phenylethenyl]hex-5-en-1-ynyl]benzene
CID 101459398
4-methylpent-1-ynylbenzene
CID 12861410
2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
CID 46868173
(E,3S)-3-hydroxy-5-phenylpent-4-enenitrile
CID 11052128
1-methyl-4-[(E)-2-(2-phenylethynylsulfonyl)ethenyl]benzene
CID 15505872
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-(2-phenylethynyl)-4-[(Z)-2-[4-(2-phenylethynyl)phenyl]ethenyl]benzene
CID 5379616
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159662189
1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164682760
4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
CID 143368979

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile?
The IUPAC name of 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile (CID 102516958) is 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile.
What is the SMILES notation for 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile?
The canonical SMILES for 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile is Cc1ccc(/C=C/C(C#N)CC#Cc2ccccc2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile?
The InChIKey is XGGVXQYKNFKZSC-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H17N/c1-17-10-12-19(13-11-17)14-15-20(16-21)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-15,20H,9H2,1H3/b15-14+.
What are the key properties of 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile?
2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile has a molecular weight of 271.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile is sourced from PubChem (CID 102516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).