(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H21ClN2O3 — CID 108593866

IUPAC(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccncc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-3-16-4-6-18(7-5-16)23(29)21-22(17-10-12-27-13-11-17)28(25(31)24(21)30)20-9-8-19(26)14-15(20)2/h4-14,22,29H,3H2,1-2H3/b23-21+
InChIKeyXBIMVUJVUIGQIA-XTQSDGFTSA-N
MW432.91 g/mol
LogP5.23
Rot. Bonds4

About (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108593866) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108593866
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccncc2)cc1
InChIInChI=1S/C25H21ClN2O3/c1-3-16-4-6-18(7-5-16)23(29)21-22(17-10-12-27-13-11-17)28(25(31)24(21)30)20-9-8-19(26)14-15(20)2/h4-14,22,29H,3H2,1-2H3/b23-21+
InChIKeyXBIMVUJVUIGQIA-XTQSDGFTSA-N
XLogP5.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.23
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

(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593892
(4E)-1-(4-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593911
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593416
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633756
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633753
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593968
(4E)-1-(2,3-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638779
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593476
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632697

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108593866) is (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccncc2)cc1.
What is the InChIKey of (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is XBIMVUJVUIGQIA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-3-16-4-6-18(7-5-16)23(29)21-22(17-10-12-27-13-11-17)28(25(31)24(21)30)20-9-8-19(26)14-15(20)2/h4-14,22,29H,3H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 432.91 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-chloro-2-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108593866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).