4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile

C25H17ClN2O4 — CID 108639433

IUPAC4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C25H17ClN2O4/c1-32-20-12-9-17(26)13-19(20)23(29)21-22(16-5-3-2-4-6-16)28(25(31)24(21)30)18-10-7-15(14-27)8-11-18/h2-13,22,29H,1H3/b23-21+
InChIKeySALHLCYIMRXFFA-XTQSDGFTSA-N
MW444.87 g/mol
LogP4.85
Rot. Bonds4

About 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile

4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile (PubChem CID 108639433) has the molecular formula C25H17ClN2O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
PubChem CID108639433
Molecular FormulaC25H17ClN2O4
Molecular Weight444.87 g/mol
Exact Mass444.09
IUPAC Name4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1
InChIInChI=1S/C25H17ClN2O4/c1-32-20-12-9-17(26)13-19(20)23(29)21-22(16-5-3-2-4-6-16)28(25(31)24(21)30)18-10-7-15(14-27)8-11-18/h2-13,22,29H,1H3/b23-21+
InChIKeySALHLCYIMRXFFA-XTQSDGFTSA-N
XLogP4.85
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.85
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)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639456
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108597978
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108659430
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677798
(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678233
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580952
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616767
4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108579555
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583062

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile (CID 108639433) is 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccc(C#N)cc2)C1c1ccccc1.
What is the InChIKey of 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
The InChIKey is SALHLCYIMRXFFA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H17ClN2O4/c1-32-20-12-9-17(26)13-19(20)23(29)21-22(16-5-3-2-4-6-16)28(25(31)24(21)30)18-10-7-15(14-27)8-11-18/h2-13,22,29H,1H3/b23-21+.
What are the key properties of 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile?
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile has a molecular weight of 444.87 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108639433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).