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

C25H19Cl2NO4 — CID 108582937

IUPAC(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H19Cl2NO4/c1-13-3-10-20(14(2)11-13)28-22(15-4-7-17(29)8-5-15)21(24(31)25(28)32)23(30)16-6-9-18(26)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyYSDJAUHYHJSYOO-XTQSDGFTSA-N
MW468.34 g/mol
LogP5.94
Rot. Bonds3

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108582937) has the molecular formula C25H19Cl2NO4 and a molecular weight of 468.34 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108582937
Molecular FormulaC25H19Cl2NO4
Molecular Weight468.34 g/mol
Exact Mass467.07
IUPAC Name(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C25H19Cl2NO4/c1-13-3-10-20(14(2)11-13)28-22(15-4-7-17(29)8-5-15)21(24(31)25(28)32)23(30)16-6-9-18(26)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+
InChIKeyYSDJAUHYHJSYOO-XTQSDGFTSA-N
XLogP5.94
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 55.94
H-Bond Donors ≤ 52
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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633756
(4E)-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582900
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616640
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108616553
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633669
(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582911
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576265
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576292
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584675
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639134
(4E)-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108582379
(4E)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582912

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108582937) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(Cl)c3)C2c2ccc(O)cc2)c(C)c1.
What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YSDJAUHYHJSYOO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19Cl2NO4/c1-13-3-10-20(14(2)11-13)28-22(15-4-7-17(29)8-5-15)21(24(31)25(28)32)23(30)16-6-9-18(26)19(27)12-16/h3-12,22,29-30H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 468.34 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108582937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).