(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate

C26H33N3O4 — CID 4685490

IUPAC(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccncc2)cc1C
InChIInChI=1S/C26H33N3O4/c1-5-6-16-33-21-9-8-20(17-18(21)2)24(30)22-23(19-10-12-27-13-11-19)29(26(32)25(22)31)15-7-14-28(3)4/h8-13,17,23,30H,5-7,14-16H2,1-4H3
InChIKeyJRMKGPJUKOYSJB-UHFFFAOYSA-N
MW451.57 g/mol
LogP1.33
Rot. Bonds10

About (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate

(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 4685490) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
PubChem CID4685490
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
SMILESCCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccncc2)cc1C
InChIInChI=1S/C26H33N3O4/c1-5-6-16-33-21-9-8-20(17-18(21)2)24(30)22-23(19-10-12-27-13-11-19)29(26(32)25(22)31)15-7-14-28(3)4/h8-13,17,23,30H,5-7,14-16H2,1-4H3
InChIKeyJRMKGPJUKOYSJB-UHFFFAOYSA-N
XLogP1.33
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5097094
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4014914
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
(E)-(4-butoxy-3-methylphenyl)-[2-(3,4-dichlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6053993
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 4687850
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 6385248
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
[2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 5134030
(E)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6238319
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3538832
(E)-(4-butoxy-3-methylphenyl)-[1-(2-methoxyethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]methanolate
CID 6067005
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate (CID 4685490) is (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate is CCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccncc2)cc1C.
What is the InChIKey of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?
The InChIKey is JRMKGPJUKOYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-6-16-33-21-9-8-20(17-18(21)2)24(30)22-23(19-10-12-27-13-11-19)29(26(32)25(22)31)15-7-14-28(3)4/h8-13,17,23,30H,5-7,14-16H2,1-4H3.
What are the key properties of (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?
(4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 451.57 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-methylphenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4685490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).