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

C25H19FN4O5 — CID 108725015

IUPAC(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccnc3)[nH]c2cc1OC
InChIInChI=1S/C25H19FN4O5/c1-34-18-10-16-17(11-19(18)35-2)29-25(28-16)30-21(14-4-3-9-27-12-14)20(23(32)24(30)33)22(31)13-5-7-15(26)8-6-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyZYTWYAUYHJGFIY-LSDHQDQOSA-N
MW474.45 g/mol
LogP3.74
Rot. Bonds5

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

(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108725015) has the molecular formula C25H19FN4O5 and a molecular weight of 474.45 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108725015
Molecular FormulaC25H19FN4O5
Molecular Weight474.45 g/mol
Exact Mass474.13
IUPAC Name(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccnc3)[nH]c2cc1OC
InChIInChI=1S/C25H19FN4O5/c1-34-18-10-16-17(11-19(18)35-2)29-25(28-16)30-21(14-4-3-9-27-12-14)20(23(32)24(30)33)22(31)13-5-7-15(26)8-6-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyZYTWYAUYHJGFIY-LSDHQDQOSA-N
XLogP3.74
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.74
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-3-ylpyrrolidine-2,3-dione
CID 108724981
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725031
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724986
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723816
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108715241
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592623
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592629
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723782
(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-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592560
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592688

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108725015) is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(F)cc4)C3c3cccnc3)[nH]c2cc1OC.
What is the InChIKey of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ZYTWYAUYHJGFIY-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19FN4O5/c1-34-18-10-16-17(11-19(18)35-2)29-25(28-16)30-21(14-4-3-9-27-12-14)20(23(32)24(30)33)22(31)13-5-7-15(26)8-6-13/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 474.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).