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

C24H18Cl2N2O4 — CID 108590022

IUPAC(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C24H18Cl2N2O4/c1-13-11-15(25)7-9-18(13)28-21(17-5-3-4-10-27-17)20(23(30)24(28)31)22(29)14-6-8-16(26)19(12-14)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyQXXFIEYYPJCYJP-LSDHQDQOSA-N
MW469.32 g/mol
LogP5.33
Rot. Bonds4

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

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590022) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590022
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C24H18Cl2N2O4/c1-13-11-15(25)7-9-18(13)28-21(17-5-3-4-10-27-17)20(23(30)24(28)31)22(29)14-6-8-16(26)19(12-14)32-2/h3-12,21,29H,1-2H3/b22-20+
InChIKeyQXXFIEYYPJCYJP-LSDHQDQOSA-N
XLogP5.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.33
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

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625715
(4E)-1-(4-chloro-2-methylphenyl)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590079
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625975
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589848
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625454
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590053
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626866
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-hydroxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625775
(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626122
(4E)-1-(3-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626344
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590630
(4E)-1-(2,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626710

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590022) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)cc3C)C2c2ccccn2)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QXXFIEYYPJCYJP-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-13-11-15(25)7-9-18(13)28-21(17-5-3-4-10-27-17)20(23(30)24(28)31)22(29)14-6-8-16(26)19(12-14)32-2/h3-12,21,29H,1-2H3/b22-20+.
What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 469.32 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).