[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C25H30N2O5 — CID 4571970

IUPAC[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1OC
InChIInChI=1S/C25H30N2O5/c1-6-32-19-12-11-18(15-20(19)31-5)22-21(23(28)17-9-7-16(2)8-10-17)24(29)25(30)27(22)14-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3
InChIKeyLOIIZOFEJSIEBL-UHFFFAOYSA-N
MW438.52 g/mol
LogP0.77
Rot. Bonds8

About [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 4571970) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID4571970
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1OC
InChIInChI=1S/C25H30N2O5/c1-6-32-19-12-11-18(15-20(19)31-5)22-21(23(28)17-9-7-16(2)8-10-17)24(29)25(30)27(22)14-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3
InChIKeyLOIIZOFEJSIEBL-UHFFFAOYSA-N
XLogP0.77
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.77
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-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 6177202
(4-bromophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3296547
(E)-[2-(3,4-diethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6142321
(E)-(4-chlorophenyl)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6289387
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5202758
(4-butoxy-3-methylphenyl)-[2-(3,4-dimethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4046294
[1-[3-(dimethylazaniumyl)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
CID 4567020
(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6285174
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(3-methoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4599959
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3282591
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 3391822
[2-(3,4-diethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5091940

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 4571970) is [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is CCOc1ccc(C2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2CC[NH+](C)C)cc1OC.
What is the InChIKey of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is LOIIZOFEJSIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-6-32-19-12-11-18(15-20(19)31-5)22-21(23(28)17-9-7-16(2)8-10-17)24(29)25(30)27(22)14-13-26(3)4/h7-12,15,22,28H,6,13-14H2,1-5H3.
What are the key properties of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 438.52 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 4571970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).