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

C25H19N3O5 — CID 108626770

IUPAC4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1
InChIInChI=1S/C25H19N3O5/c1-32-17-10-11-20(33-2)18(13-17)23(29)21-22(19-5-3-4-12-27-19)28(25(31)24(21)30)16-8-6-15(14-26)7-9-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyLXVTXNLQQREPFM-XTQSDGFTSA-N
MW441.44 g/mol
LogP3.60
Rot. Bonds5

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

4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (PubChem CID 108626770) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
PubChem CID108626770
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1
InChIInChI=1S/C25H19N3O5/c1-32-17-10-11-20(33-2)18(13-17)23(29)21-22(19-5-3-4-12-27-19)28(25(31)24(21)30)16-8-6-15(14-26)7-9-16/h3-13,22,29H,1-2H3/b23-21+
InChIKeyLXVTXNLQQREPFM-XTQSDGFTSA-N
XLogP3.60
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630326
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626432
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625205
propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672335
4-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626772
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626413
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625823
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626411
(4E)-1-(4-tert-butylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589201
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589114
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633205

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile (CID 108626770) is 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccccn2)c1.
What is the InChIKey of 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
The InChIKey is LXVTXNLQQREPFM-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19N3O5/c1-32-17-10-11-20(33-2)18(13-17)23(29)21-22(19-5-3-4-12-27-19)28(25(31)24(21)30)16-8-6-15(14-26)7-9-16/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile?
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile has a molecular weight of 441.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108626770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).