2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile

C19H19N — CID 129304028

IUPAC2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile
SMILESCCCCc1ccc(/C=C/c2ccccc2C#N)cc1
InChIInChI=1S/C19H19N/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-7-4-5-8-19(18)15-20/h4-5,7-14H,2-3,6H2,1H3/b14-13+
InChIKeyCQWIMIUJSMNFRL-BUHFOSPRSA-N
MW261.37 g/mol
LogP5.07
Rot. Bonds5

About 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile

2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile (PubChem CID 129304028) has the molecular formula C19H19N and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile
PubChem CID129304028
Molecular FormulaC19H19N
Molecular Weight261.37 g/mol
Exact Mass261.15
IUPAC Name2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile
SMILESCCCCc1ccc(/C=C/c2ccccc2C#N)cc1
InChIInChI=1S/C19H19N/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-7-4-5-8-19(18)15-20/h4-5,7-14H,2-3,6H2,1H3/b14-13+
InChIKeyCQWIMIUJSMNFRL-BUHFOSPRSA-N
XLogP5.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.37
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile?
The IUPAC name of 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile (CID 129304028) is 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile?
The canonical SMILES for 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile is CCCCc1ccc(/C=C/c2ccccc2C#N)cc1.
What is the InChIKey of 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile?
The InChIKey is CQWIMIUJSMNFRL-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H19N/c1-2-3-6-16-9-11-17(12-10-16)13-14-18-7-4-5-8-19(18)15-20/h4-5,7-14H,2-3,6H2,1H3/b14-13+.
What are the key properties of 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile?
2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile has a molecular weight of 261.37 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-butylphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 129304028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).