4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

C26H19N3O8 — CID 108682663

IUPAC4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H19N3O8/c1-36-17-8-10-21(37-2)18(12-17)24(31)22-23(15-5-9-20(30)19(11-15)29(34)35)28(26(33)25(22)32)16-6-3-14(13-27)4-7-16/h3-12,23,30-31H,1-2H3/b24-22+
InChIKeyPZGBYHMJRXWTSF-ZNTNEXAZSA-N
MW501.45 g/mol
LogP3.82
Rot. Bonds6

About 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108682663) has the molecular formula C26H19N3O8 and a molecular weight of 501.45 g/mol. Its IUPAC name is 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108682663
Molecular FormulaC26H19N3O8
Molecular Weight501.45 g/mol
Exact Mass501.12
IUPAC Name4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H19N3O8/c1-36-17-8-10-21(37-2)18(12-17)24(31)22-23(15-5-9-20(30)19(11-15)29(34)35)28(26(33)25(22)32)16-6-3-14(13-27)4-7-16/h3-12,23,30-31H,1-2H3/b24-22+
InChIKeyPZGBYHMJRXWTSF-ZNTNEXAZSA-N
XLogP3.82
TPSA163.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682674
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682558
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630326
4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108682710
(4E)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676771
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682582
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626770
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583062
4-[(3Z)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576329
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108605288
4-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108576351
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108682663) is 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is PZGBYHMJRXWTSF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H19N3O8/c1-36-17-8-10-21(37-2)18(12-17)24(31)22-23(15-5-9-20(30)19(11-15)29(34)35)28(26(33)25(22)32)16-6-3-14(13-27)4-7-16/h3-12,23,30-31H,1-2H3/b24-22+.
What are the key properties of 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 501.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108682663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).