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

C25H19N3O3 — CID 108633827

IUPAC4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccncc2)c1
InChIInChI=1S/C25H19N3O3/c1-15-3-4-16(2)20(13-15)23(29)21-22(18-9-11-27-12-10-18)28(25(31)24(21)30)19-7-5-17(14-26)6-8-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeyDYOGKYSEGKUTEF-XTQSDGFTSA-N
MW409.45 g/mol
LogP4.20
Rot. Bonds3

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

4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108633827) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108633827
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccncc2)c1
InChIInChI=1S/C25H19N3O3/c1-15-3-4-16(2)20(13-15)23(29)21-22(18-9-11-27-12-10-18)28(25(31)24(21)30)19-7-5-17(14-26)6-8-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeyDYOGKYSEGKUTEF-XTQSDGFTSA-N
XLogP4.20
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.20
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-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576351
4-[(3E)-2-(4-tert-butylphenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670870
(4E)-1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632957
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108577952
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593122
4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633859
4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile
CID 108633842
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108673653
4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576329
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633338
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
(4E)-1-[4-(dimethylamino)phenyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597836

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile (CID 108633827) is 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccncc2)c1.
What is the InChIKey of 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is DYOGKYSEGKUTEF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19N3O3/c1-15-3-4-16(2)20(13-15)23(29)21-22(18-9-11-27-12-10-18)28(25(31)24(21)30)19-7-5-17(14-26)6-8-19/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile?
4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 409.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108633827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).