(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C25H20Cl2N2O3 — CID 108695228

IUPAC(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-6-7-15(2)18(11-14)23(30)21-22(16-8-9-19(26)20(27)12-16)29(25(32)24(21)31)13-17-5-3-4-10-28-17/h3-12,22,30H,13H2,1-2H3/b23-21+
InChIKeyQMGYAQPCQXWDFC-XTQSDGFTSA-N
MW467.35 g/mol
LogP5.63
Rot. Bonds4

About (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108695228) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108695228
Molecular FormulaC25H20Cl2N2O3
Molecular Weight467.35 g/mol
Exact Mass466.09
IUPAC Name(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H20Cl2N2O3/c1-14-6-7-15(2)18(11-14)23(30)21-22(16-8-9-19(26)20(27)12-16)29(25(32)24(21)31)13-17-5-3-4-10-28-17/h3-12,22,30H,13H2,1-2H3/b23-21+
InChIKeyQMGYAQPCQXWDFC-XTQSDGFTSA-N
XLogP5.63
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.35
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 3558318
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695197
(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695277
(4Z)-5-(3,4-dichlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695222
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695203
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108640013
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 2935340
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619384
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 6266748
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108581410
(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702478
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695278

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108695228) is (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is QMGYAQPCQXWDFC-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-14-6-7-15(2)18(11-14)23(30)21-22(16-8-9-19(26)20(27)12-16)29(25(32)24(21)31)13-17-5-3-4-10-28-17/h3-12,22,30H,13H2,1-2H3/b23-21+.
What are the key properties of (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 467.35 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-dichlorophenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).