4-[2-(4-pentylphenyl)ethynyl]benzonitrile

C20H19N — CID 57358257

IUPAC4-[2-(4-pentylphenyl)ethynyl]benzonitrile
SMILESCCCCCc1ccc(C#Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(16-21)15-13-19/h6-9,12-15H,2-5H2,1H3
InChIKeyFXQIMFIGGHKPGL-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.69
Rot. Bonds4

About 4-[2-(4-pentylphenyl)ethynyl]benzonitrile

4-[2-(4-pentylphenyl)ethynyl]benzonitrile (PubChem CID 57358257) has the molecular formula C20H19N and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[2-(4-pentylphenyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-pentylphenyl)ethynyl]benzonitrile
PubChem CID57358257
Molecular FormulaC20H19N
Molecular Weight273.38 g/mol
Exact Mass273.15
IUPAC Name4-[2-(4-pentylphenyl)ethynyl]benzonitrile
SMILESCCCCCc1ccc(C#Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H19N/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(16-21)15-13-19/h6-9,12-15H,2-5H2,1H3
InChIKeyFXQIMFIGGHKPGL-UHFFFAOYSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-heptylbenzonitrile
CID 575863
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-pentylphenyl)ethynyl]benzonitrile?
The IUPAC name of 4-[2-(4-pentylphenyl)ethynyl]benzonitrile (CID 57358257) is 4-[2-(4-pentylphenyl)ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-pentylphenyl)ethynyl]benzonitrile?
The canonical SMILES for 4-[2-(4-pentylphenyl)ethynyl]benzonitrile is CCCCCc1ccc(C#Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-pentylphenyl)ethynyl]benzonitrile?
The InChIKey is FXQIMFIGGHKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-12-14-20(16-21)15-13-19/h6-9,12-15H,2-5H2,1H3.
What are the key properties of 4-[2-(4-pentylphenyl)ethynyl]benzonitrile?
4-[2-(4-pentylphenyl)ethynyl]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-pentylphenyl)ethynyl]benzonitrile is sourced from PubChem (CID 57358257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).