4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

C21H15N3O — CID 102054281

IUPAC4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H15N3O/c22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16/h1-10,24H,13-14H2/b19-9+,20-10+
InChIKeySVQYXIXREPUEEH-LQGKIZFRSA-N
MW325.37 g/mol
LogP3.07
Rot. Bonds2

About 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile

4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (PubChem CID 102054281) has the molecular formula C21H15N3O and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
PubChem CID102054281
Molecular FormulaC21H15N3O
Molecular Weight325.37 g/mol
Exact Mass325.12
IUPAC Name4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H15N3O/c22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16/h1-10,24H,13-14H2/b19-9+,20-10+
InChIKeySVQYXIXREPUEEH-LQGKIZFRSA-N
XLogP3.07
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

EF-24
CID 9885748
Nsc632839
CID 5351362
3,5-Bis(flurobenzylidene)piperidin-4-one
CID 5469267
3,5-Bis(2-fluorobenzylidene)-4-piperidone
CID 66993057
(3E,5E)-3,5-dibenzylidenepiperidin-4-one
CID 5386428
4-Piperidinone, 3,5-bis[(4-methylphenyl)methylene]-, hydrochloride
CID 6477762
(3E,5E)-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 66554457
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530
4-[(E)-[(5E)-1-methyl-4-oxo-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-3-ylidene]methyl]benzonitrile
CID 145959264
4-[(E)-[(5E)-5-[(2-fluorophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 145963528
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 5351363
(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 53391738

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile (CID 102054281) is 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
The InChIKey is SVQYXIXREPUEEH-LQGKIZFRSA-N. The full InChI is InChI=1S/C21H15N3O/c22-11-17-5-1-15(2-6-17)9-19-13-24-14-20(21(19)25)10-16-3-7-18(12-23)8-4-16/h1-10,24H,13-14H2/b19-9+,20-10+.
What are the key properties of 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5E)-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 102054281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).