![ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate structure](/static/products/3058/305855-06-5.webp)
ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
TL;DR: ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate (CAS 305855-06-5) is a chemical compound with molecular formula C21H22N2O4 and molecular weight 366.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
Also Known As: ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate, ethyl 4-[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate, (E)-ethyl 4-(3-(2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
| Molecular Formula | C21H22N2O4 |
|---|---|
| Molecular Weight | 366.16 g/mol |
| LogP | 3.74092 |
| Topological Polar Surface Area | 81.32 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 366.15796 |
| Heavy Atoms | 27 |
| Complexity | 914.8936 |
Chemical Identifiers
| CAS Number | 305855-06-5 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N2C(=CC(=C2C)/C=C(\C#N)/C(=O)OCC)C |
Product Overview
ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate (CAS 305855-06-5), with molecular formula C21H22N2O4 and molecular weight 366.16 g/mol. IUPAC: ethyl 4-[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate.
Chemical Property Profile of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
Property Insights of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate
The XLogP value of 3.74092 indicates that ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.32 Ų falls within the moderate polarity range, balancing permeability and solubility for ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate. Following Lipinski's Rule of Five, ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate?
The CAS number of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate is 305855-06-5.
What is the molecular formula of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate?
The molecular formula of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate is C21H22N2O4.
What is the molecular weight of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate?
The molecular weight of ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate is 366.16 g/mol.
Where can I buy ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate?
You can request a quote for ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl 4-{3-[(1E)-2-cyano-3-ethoxy-3-oxoprop-1-en-1-yl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.