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

C25H19ClN4O5 — CID 108592560

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)cc1Cl
InChIInChI=1S/C25H19ClN4O5/c1-34-18-11-19(35-2)15(26)10-14(18)22(31)20-21(13-6-5-9-27-12-13)30(24(33)23(20)32)25-28-16-7-3-4-8-17(16)29-25/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyYETUZUUQAQGMRF-LSDHQDQOSA-N
MW490.90 g/mol
LogP4.25
Rot. Bonds5

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592560) has the molecular formula C25H19ClN4O5 and a molecular weight of 490.90 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108592560
Molecular FormulaC25H19ClN4O5
Molecular Weight490.90 g/mol
Exact Mass490.10
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)cc1Cl
InChIInChI=1S/C25H19ClN4O5/c1-34-18-11-19(35-2)15(26)10-14(18)22(31)20-21(13-6-5-9-27-12-13)30(24(33)23(20)32)25-28-16-7-3-4-8-17(16)29-25/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+
InChIKeyYETUZUUQAQGMRF-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-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641025
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592591
(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590560
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592558
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588649
(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-3-ylpyrrolidine-2,3-dione
CID 108724981
(4E)-1-(1H-benzimidazol-2-yl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108641055
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592565
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629552

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592560) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2cccnc2)cc1Cl.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YETUZUUQAQGMRF-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19ClN4O5/c1-34-18-11-19(35-2)15(26)10-14(18)22(31)20-21(13-6-5-9-27-12-13)30(24(33)23(20)32)25-28-16-7-3-4-8-17(16)29-25/h3-12,21,31H,1-2H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-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)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).