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

C25H20N4O4 — CID 108592623

IUPAC(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C)cc3[nH]2)C1c1cccnc1
InChIInChI=1S/C25H20N4O4/c1-14-9-10-17-18(12-14)28-25(27-17)29-21(15-6-5-11-26-13-15)20(23(31)24(29)32)22(30)16-7-3-4-8-19(16)33-2/h3-13,21,30H,1-2H3,(H,27,28)/b22-20+
InChIKeyYWLRBIFFWFWTDR-LSDHQDQOSA-N
MW440.46 g/mol
LogP3.90
Rot. Bonds4

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

(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108592623) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108592623
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C)cc3[nH]2)C1c1cccnc1
InChIInChI=1S/C25H20N4O4/c1-14-9-10-17-18(12-14)28-25(27-17)29-21(15-6-5-11-26-13-15)20(23(31)24(29)32)22(30)16-7-3-4-8-19(16)33-2/h3-13,21,30H,1-2H3,(H,27,28)/b22-20+
InChIKeyYWLRBIFFWFWTDR-LSDHQDQOSA-N
XLogP3.90
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.90
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-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
(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)-4-[hydroxy(naphthalen-2-yl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592688
(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592560
(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-(3,5-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629007
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594652
(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108725015
(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-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592591
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592625

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108592623) is (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C)cc3[nH]2)C1c1cccnc1.
What is the InChIKey of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is YWLRBIFFWFWTDR-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-14-9-10-17-18(12-14)28-25(27-17)29-21(15-6-5-11-26-13-15)20(23(31)24(29)32)22(30)16-7-3-4-8-19(16)33-2/h3-13,21,30H,1-2H3,(H,27,28)/b22-20+.
What are the key properties of (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 440.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108592623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).