4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile

C19H12N2O — CID 126374469

IUPAC4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1cccc(/C=C(/C#N)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H12N2O/c1-2-10-22-19-5-3-4-16(12-19)11-18(14-21)17-8-6-15(13-20)7-9-17/h1,3-9,11-12H,10H2/b18-11-
InChIKeyZNNVYVMUXMUMAM-WQRHYEAKSA-N
MW284.32 g/mol
LogP3.63
Rot. Bonds4

About 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile

4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile (PubChem CID 126374469) has the molecular formula C19H12N2O and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
PubChem CID126374469
Molecular FormulaC19H12N2O
Molecular Weight284.32 g/mol
Exact Mass284.09
IUPAC Name4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile
SMILESC#CCOc1cccc(/C=C(/C#N)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H12N2O/c1-2-10-22-19-5-3-4-16(12-19)11-18(14-21)17-8-6-15(13-20)7-9-17/h1,3-9,11-12H,10H2/b18-11-
InChIKeyZNNVYVMUXMUMAM-WQRHYEAKSA-N
XLogP3.63
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile (CID 126374469) is 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile is C#CCOc1cccc(/C=C(/C#N)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
The InChIKey is ZNNVYVMUXMUMAM-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H12N2O/c1-2-10-22-19-5-3-4-16(12-19)11-18(14-21)17-8-6-15(13-20)7-9-17/h1,3-9,11-12H,10H2/b18-11-.
What are the key properties of 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile?
4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(3-prop-2-ynoxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 126374469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).