(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H19ClN4O4 — CID 108590630

IUPAC(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C25H19ClN4O4/c1-13-6-9-16-18(11-13)29-25(28-16)30-21(17-5-3-4-10-27-17)20(23(32)24(30)33)22(31)14-7-8-15(26)19(12-14)34-2/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyPEGPAJWNKGBKPU-LSDHQDQOSA-N
MW474.90 g/mol
LogP4.55
Rot. Bonds4

About (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590630) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590630
Molecular FormulaC25H19ClN4O4
Molecular Weight474.90 g/mol
Exact Mass474.11
IUPAC Name(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccccn2)ccc1Cl
InChIInChI=1S/C25H19ClN4O4/c1-13-6-9-16-18(11-13)29-25(28-16)30-21(17-5-3-4-10-27-17)20(23(32)24(30)33)22(31)14-7-8-15(26)19(12-14)34-2/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyPEGPAJWNKGBKPU-LSDHQDQOSA-N
XLogP4.55
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590643
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723778
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592629
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625975
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723782
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723808
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590560
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625454
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594651
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723831
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590676
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723816

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590630) is (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccccn2)ccc1Cl.
What is the InChIKey of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is PEGPAJWNKGBKPU-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c1-13-6-9-16-18(11-13)29-25(28-16)30-21(17-5-3-4-10-27-17)20(23(32)24(30)33)22(31)14-7-8-15(26)19(12-14)34-2/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 474.90 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).