[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate

C24H28N2O5 — CID 4638115

IUPAC[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
SMILESCOCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)C1c1ccc[nH+]c1
InChIInChI=1S/C24H28N2O5/c1-15(2)14-31-19-8-7-17(12-16(19)3)22(27)20-21(18-6-5-9-25-13-18)26(10-11-30-4)24(29)23(20)28/h5-9,12-13,15,21,27H,10-11,14H2,1-4H3
InChIKeyWIXIPGRQZXALCH-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.71
Rot. Bonds8

About [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate

[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 4638115) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
PubChem CID4638115
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
SMILESCOCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)C1c1ccc[nH+]c1
InChIInChI=1S/C24H28N2O5/c1-15(2)14-31-19-8-7-17(12-16(19)3)22(27)20-21(18-6-5-9-25-13-18)26(10-11-30-4)24(29)23(20)28/h5-9,12-13,15,21,27H,10-11,14H2,1-4H3
InChIKeyWIXIPGRQZXALCH-UHFFFAOYSA-N
XLogP1.71
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
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)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
CID 6067005
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 6186856
(5S)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371616
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-1-ium-3-yl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758850
(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613119
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98350535
(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6280164
4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5133208
[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3302375
(5R)-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40995056
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98490463
(4E,5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98317736

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?
The IUPAC name of [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate (CID 4638115) is [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate.
What is the SMILES notation for [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?
The canonical SMILES for [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate is COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OCC(C)C)c(C)c2)C1c1ccc[nH+]c1.
What is the InChIKey of [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?
The InChIKey is WIXIPGRQZXALCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15(2)14-31-19-8-7-17(12-16(19)3)22(27)20-21(18-6-5-9-25-13-18)26(10-11-30-4)24(29)23(20)28/h5-9,12-13,15,21,27H,10-11,14H2,1-4H3.
What are the key properties of [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate?
[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 424.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 4638115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).