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

C21H14N2O2 — CID 75533680

IUPAC4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2/COC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H14N2O2/c22-11-17-5-1-15(2-6-17)9-19-13-25-14-20(21(19)24)10-16-3-7-18(12-23)8-4-16/h1-10H,13-14H2/b19-9-,20-10+
InChIKeyPOYXDOHCZWTASD-KFSYKRRRSA-N
MW326.36 g/mol
LogP3.50
Rot. Bonds2

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

4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile (PubChem CID 75533680) has the molecular formula C21H14N2O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
PubChem CID75533680
Molecular FormulaC21H14N2O2
Molecular Weight326.36 g/mol
Exact Mass326.11
IUPAC Name4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=C2/COC/C(=C\c3ccc(C#N)cc3)C2=O)cc1
InChIInChI=1S/C21H14N2O2/c22-11-17-5-1-15(2-6-17)9-19-13-25-14-20(21(19)24)10-16-3-7-18(12-23)8-4-16/h1-10H,13-14H2/b19-9-,20-10+
InChIKeyPOYXDOHCZWTASD-KFSYKRRRSA-N
XLogP3.50
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-1-methyl-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 27112121
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
4-[(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidin-1-yl]sulfonylbenzonitrile
CID 162661220
4-[[5-[(4-cyanophenyl)methylidene]-1-[3-(dimethylamino)propylsulfonyl]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 171323433
N-[2-[(3E,5E)-3,5-bis[(4-cyanophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl]-2-bromoacetamide
CID 139477313
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzonitrile
CID 6212947
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
dichloromethane;4-[(3E,5E)-4-oxo-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-1-yl]sulfonylbenzonitrile
CID 139062763
4-formylbenzonitrile;methane
CID 143070509
4-[(E)-[(5E)-1-[3-[3-aminopropyl(methyl)amino]propylsulfonyl]-5-[(4-cyanophenyl)methylidene]-4-oxopiperidin-3-ylidene]methyl]benzonitrile
CID 153340430
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile
CID 177397221

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile (CID 75533680) is 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile is N#Cc1ccc(/C=C2/COC/C(=C\c3ccc(C#N)cc3)C2=O)cc1.
What is the InChIKey of 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile?
The InChIKey is POYXDOHCZWTASD-KFSYKRRRSA-N. The full InChI is InChI=1S/C21H14N2O2/c22-11-17-5-1-15(2-6-17)9-19-13-25-14-20(21(19)24)10-16-3-7-18(12-23)8-4-16/h1-10H,13-14H2/b19-9-,20-10+.
What are the key properties of 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile?
4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxooxan-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 75533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).