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

C25H19ClN4O4 — CID 108590550

IUPAC(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccn2)c1
InChIInChI=1S/C25H19ClN4O4/c1-2-34-14-10-11-16(26)15(13-14)22(31)20-21(19-9-5-6-12-27-19)30(24(33)23(20)32)25-28-17-7-3-4-8-18(17)29-25/h3-13,21,31H,2H2,1H3,(H,28,29)/b22-20+
InChIKeyBGQVMGTXSLRXJO-LSDHQDQOSA-N
MW474.90 g/mol
LogP4.64
Rot. Bonds5

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590550) has the molecular formula C25H19ClN4O4 and a molecular weight of 474.90 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590550
Molecular FormulaC25H19ClN4O4
Molecular Weight474.90 g/mol
Exact Mass474.11
IUPAC Name(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccn2)c1
InChIInChI=1S/C25H19ClN4O4/c1-2-34-14-10-11-16(26)15(13-14)22(31)20-21(19-9-5-6-12-27-19)30(24(33)23(20)32)25-28-17-7-3-4-8-18(17)29-25/h3-13,21,31H,2H2,1H3,(H,28,29)/b22-20+
InChIKeyBGQVMGTXSLRXJO-LSDHQDQOSA-N
XLogP4.64
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 54.64
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)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590560
(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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108588899
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108672069
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592565
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108603318
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592591
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589247
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585205
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723698
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627534
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589897

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590550) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccccn2)c1.
What is the InChIKey of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is BGQVMGTXSLRXJO-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H19ClN4O4/c1-2-34-14-10-11-16(26)15(13-14)22(31)20-21(19-9-5-6-12-27-19)30(24(33)23(20)32)25-28-17-7-3-4-8-18(17)29-25/h3-13,21,31H,2H2,1H3,(H,28,29)/b22-20+.
What are the key properties of (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 474.90 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).