[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C26H32N2O5 — CID 5040574

IUPAC[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H32N2O5/c1-6-27(7-2)15-16-28-22(19-9-8-10-20(32-4)25(19)33-5)21(24(30)26(28)31)23(29)18-13-11-17(3)12-14-18/h8-14,22,29H,6-7,15-16H2,1-5H3
InChIKeyZZOWZMGBEFCKDP-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.16
Rot. Bonds9

About [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 5040574) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID5040574
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1cccc(OC)c1OC
InChIInChI=1S/C26H32N2O5/c1-6-27(7-2)15-16-28-22(19-9-8-10-20(32-4)25(19)33-5)21(24(30)26(28)31)23(29)18-13-11-17(3)12-14-18/h8-14,22,29H,6-7,15-16H2,1-5H3
InChIKeyZZOWZMGBEFCKDP-UHFFFAOYSA-N
XLogP1.16
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.16
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

2-[2-(2,3-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758485
[1-[2-(diethylazaniumyl)ethyl]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4920189
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 44666548
[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3355159
(3,4-dimethoxyphenyl)-[2-(2,3-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5201995
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6037726
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6387069
(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6377385
(E)-(4-bromophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6175621
[1-[2-(diethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 5104607
(E)-[2-(3-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6250617

Frequently Asked Questions

What is the IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 5040574) is [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2ccc(C)cc2)C1c1cccc(OC)c1OC.
What is the InChIKey of [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is ZZOWZMGBEFCKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-27(7-2)15-16-28-22(19-9-8-10-20(32-4)25(19)33-5)21(24(30)26(28)31)23(29)18-13-11-17(3)12-14-18/h8-14,22,29H,6-7,15-16H2,1-5H3.
What are the key properties of [1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[1-[2-(diethylazaniumyl)ethyl]-2-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 452.55 g/mol, XLogP of 1.16, 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-(2,3-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 5040574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).