![[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate structure](/static/products/5729/5729-12-4.webp)
[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
TL;DR: [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CAS 5729-12-4) is a chemical compound with molecular formula C31H40N2O6 and molecular weight 536.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
Also Known As: [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate|{1-[2-(Diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene}(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
| Molecular Formula | C31H40N2O6 |
|---|---|
| Molecular Weight | 536.29 g/mol |
| LogP | 2.3462 |
| Topological Polar Surface Area | 92.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Exact Mass | 536.28864 |
| Heavy Atoms | 39 |
| Complexity | 1235.5801 |
Chemical Identifiers
| CAS Number | 5729-12-4 |
|---|---|
| SMILES | CCCOC1=C(C=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OC(C4)C)[O-])C(=O)C(=O)N2CC[NH+](CC)CC)OCC |
Product Overview
[1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CAS 5729-12-4), with molecular formula C31H40N2O6 and molecular weight 536.29 g/mol. IUPAC: [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.
Chemical Property Profile of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
Property Insights of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
The XLogP value of 2.3462 suggests moderate lipophilicity, balancing water solubility and membrane permeability for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate. The TPSA of 92.57 Ų falls within the moderate polarity range, balancing permeability and solubility for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate. Following Lipinski's Rule of Five, [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The CAS number of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is 5729-12-4.
What is the molecular formula of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The molecular formula of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is C31H40N2O6.
What is the molecular weight of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
The molecular weight of [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is 536.29 g/mol.
Where can I buy [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
You can request a quote for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?
Yes, KEHONG BIO provides custom synthesis services for [1-[2-(diethylazaniumyl)ethyl]-2-(3-ethoxy-4-propoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.