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

C25H21ClN2O3 — CID 108600237

IUPAC(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-2-16-6-8-18(9-7-16)23(29)21-22(17-10-12-19(26)13-11-17)28(25(31)24(21)30)15-20-5-3-4-14-27-20/h3-14,22,29H,2,15H2,1H3/b23-21+
InChIKeyJURJITYOMHEJGU-XTQSDGFTSA-N
MW432.91 g/mol
LogP4.92
Rot. Bonds5

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

(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108600237) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID108600237
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-2-16-6-8-18(9-7-16)23(29)21-22(17-10-12-19(26)13-11-17)28(25(31)24(21)30)15-20-5-3-4-14-27-20/h3-14,22,29H,2,15H2,1H3/b23-21+
InChIKeyJURJITYOMHEJGU-XTQSDGFTSA-N
XLogP4.92
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.92
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

(4Z)-5-(3,4-dichlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108695222
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617140
(4E)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600256
(4Z)-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600227
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600260
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108600226
(4E)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-chlorophenyl)methyl]pyrrolidine-2,3-dione
CID 6236425
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108712255
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602199
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108576535
(4E)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617144
1-benzyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3379652

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108600237) is (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is JURJITYOMHEJGU-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-2-16-6-8-18(9-7-16)23(29)21-22(17-10-12-19(26)13-11-17)28(25(31)24(21)30)15-20-5-3-4-14-27-20/h3-14,22,29H,2,15H2,1H3/b23-21+.
What are the key properties of (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?
(4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 432.91 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108600237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).