4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile

C25H19N3O3 — CID 108626777

IUPAC4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)cc1
InChIInChI=1S/C25H19N3O3/c1-2-16-6-10-18(11-7-16)23(29)21-22(20-5-3-4-14-27-20)28(25(31)24(21)30)19-12-8-17(15-26)9-13-19/h3-14,22,29H,2H2,1H3/b23-21-
InChIKeyHMNIXCILVGNYKP-LNVKXUELSA-N
MW409.45 g/mol
LogP4.14
Rot. Bonds4

About 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108626777) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108626777
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)cc1
InChIInChI=1S/C25H19N3O3/c1-2-16-6-10-18(11-7-16)23(29)21-22(20-5-3-4-14-27-20)28(25(31)24(21)30)19-12-8-17(15-26)9-13-19/h3-14,22,29H,2H2,1H3/b23-21-
InChIKeyHMNIXCILVGNYKP-LNVKXUELSA-N
XLogP4.14
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639457
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589172
4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626797
4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626766
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625560
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589954
(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625652
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625654
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626279
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589446
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589109

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (CID 108626777) is 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)cc1.
What is the InChIKey of 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is HMNIXCILVGNYKP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-2-16-6-10-18(11-7-16)23(29)21-22(20-5-3-4-14-27-20)28(25(31)24(21)30)19-12-8-17(15-26)9-13-19/h3-14,22,29H,2H2,1H3/b23-21-.
What are the key properties of 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108626777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).