(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate

C24H28N2O5 — CID 6067005

IUPAC(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCOC)C2c2ccc[nH+]c2)cc1C
InChIInChI=1S/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3/b22-20+
InChIKeyQVXVGKTVMOSVBP-LSDHQDQOSA-N
MW424.50 g/mol
LogP1.86
Rot. Bonds9

About (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate

(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 6067005) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
PubChem CID6067005
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCOC)C2c2ccc[nH+]c2)cc1C
InChIInChI=1S/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3/b22-20+
InChIKeyQVXVGKTVMOSVBP-LSDHQDQOSA-N
XLogP1.86
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 4638115
(5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 7371754
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4685490
(4E,5S)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420515
(4E,5R)-5-(4-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98420516
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5097094
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98420542
(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6053993
(4E,5R)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98347047
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152

Frequently Asked Questions

What is the IUPAC name of (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate (CID 6067005) is (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCOC)C2c2ccc[nH+]c2)cc1C.
What is the InChIKey of (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate?
The InChIKey is QVXVGKTVMOSVBP-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-5-12-31-19-9-8-17(14-16(19)2)22(27)20-21(18-7-6-10-25-15-18)26(11-13-30-3)24(29)23(20)28/h6-10,14-15,21,27H,4-5,11-13H2,1-3H3/b22-20+.
What are the key properties of (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate?
(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 424.50 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6067005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).