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

C25H17N3O5 — CID 108651153

IUPAC4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C25H17N3O5/c1-15-4-2-3-5-20(15)22-21(23(29)17-8-12-19(13-9-17)28(32)33)24(30)25(31)27(22)18-10-6-16(14-26)7-11-18/h2-13,22,29H,1H3/b23-21+
InChIKeyHBCKGXADJOYORP-XTQSDGFTSA-N
MW439.43 g/mol
LogP4.40
Rot. Bonds4

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

4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108651153) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108651153
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESCc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C#N)cc1
InChIInChI=1S/C25H17N3O5/c1-15-4-2-3-5-20(15)22-21(23(29)17-8-12-19(13-9-17)28(32)33)24(30)25(31)27(22)18-10-6-16(14-26)7-11-18/h2-13,22,29H,1H3/b23-21+
InChIKeyHBCKGXADJOYORP-XTQSDGFTSA-N
XLogP4.40
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684939
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684852
4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108650980
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579397
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5437225
4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651156
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(5R)-1-(4-acetylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41079277
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108651153) is 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is Cc1ccccc1C1/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C(=O)C(=O)N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is HBCKGXADJOYORP-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-15-4-2-3-5-20(15)22-21(23(29)17-8-12-19(13-9-17)28(32)33)24(30)25(31)27(22)18-10-6-16(14-26)7-11-18/h2-13,22,29H,1H3/b23-21+.
What are the key properties of 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 439.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108651153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).