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

C25H19ClN4O5 — CID 108723808

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccccn3)[nH]c2cc1OC
InChIInChI=1S/C25H19ClN4O5/c1-34-18-11-16-17(12-19(18)35-2)29-25(28-16)30-21(15-8-3-4-9-27-15)20(23(32)24(30)33)22(31)13-6-5-7-14(26)10-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyNEMCOCPLYSLQMF-LSDHQDQOSA-N
MW490.90 g/mol
LogP4.25
Rot. Bonds5

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

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723808) has the molecular formula C25H19ClN4O5 and a molecular weight of 490.90 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108723808
Molecular FormulaC25H19ClN4O5
Molecular Weight490.90 g/mol
Exact Mass490.10
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccccn3)[nH]c2cc1OC
InChIInChI=1S/C25H19ClN4O5/c1-34-18-11-16-17(12-19(18)35-2)29-25(28-16)30-21(15-8-3-4-9-27-15)20(23(32)24(30)33)22(31)13-6-5-7-14(26)10-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyNEMCOCPLYSLQMF-LSDHQDQOSA-N
XLogP4.25
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723782
(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)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723831
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723816
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723853
(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-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723825
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723776
(4E)-1-(3-chlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626344
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698462
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724981
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590560

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723808) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is COc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3ccccn3)[nH]c2cc1OC.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is NEMCOCPLYSLQMF-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19ClN4O5/c1-34-18-11-16-17(12-19(18)35-2)29-25(28-16)30-21(15-8-3-4-9-27-15)20(23(32)24(30)33)22(31)13-6-5-7-14(26)10-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 490.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).