[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

C24H29N3O4 — CID 4517145

IUPAC[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1
InChIInChI=1S/C24H29N3O4/c1-4-26(5-2)15-16-27-21(17-7-9-19(10-8-17)31-6-3)20(23(29)24(27)30)22(28)18-11-13-25-14-12-18/h7-14,21,28H,4-6,15-16H2,1-3H3
InChIKeyGYCJOTGOHIFVOW-UHFFFAOYSA-N
MW423.51 g/mol
LogP0.63
Rot. Bonds9

About [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate

[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (PubChem CID 4517145) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
PubChem CID4517145
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1
InChIInChI=1S/C24H29N3O4/c1-4-26(5-2)15-16-27-21(17-7-9-19(10-8-17)31-6-3)20(23(29)24(27)30)22(28)18-11-13-25-14-12-18/h7-14,21,28H,4-6,15-16H2,1-3H3
InChIKeyGYCJOTGOHIFVOW-UHFFFAOYSA-N
XLogP0.63
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6377548
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6382597
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 3278190
(E)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6378155
(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4312885
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4977740
[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-phenylmethoxyphenyl)methanolate
CID 3420405

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate (CID 4517145) is [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is CCOc1ccc(C2C(=C([O-])c3ccncc3)C(=O)C(=O)N2CC[NH+](CC)CC)cc1.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
The InChIKey is GYCJOTGOHIFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-4-26(5-2)15-16-27-21(17-7-9-19(10-8-17)31-6-3)20(23(29)24(27)30)22(28)18-11-13-25-14-12-18/h7-14,21,28H,4-6,15-16H2,1-3H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate?
[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate has a molecular weight of 423.51 g/mol, XLogP of 0.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate is sourced from PubChem (CID 4517145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).