Ethyl 3-(4-nitrophenyl)-2-butenoate
TL;DR: Ethyl 3-(4-nitrophenyl)-2-butenoate (CAS 80854-57-5) is a chemical compound with molecular formula C12H13NO4 and molecular weight 235.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-(4-nitrophenyl)but-2-enoate
Also Known As: ethyl 3-(4-nitrophenyl)-2-butenoate, ethyl 3-(4-nitrophenyl)but-2-enoate, ethyl (E)-3-(4-nitrophenyl)but-2-enoate, ethyl (2E)-3-(4-nitrophenyl)but-2-enoate, 2-Butenoic acid, 3-(4-nitrophenyl)-, ethyl ester, (2Z)-
| Molecular Formula | C12H13NO4 |
|---|---|
| Molecular Weight | 235.08 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 235.08446 |
| Heavy Atoms | 17 |
| Complexity | 311.0 |
Chemical Identifiers
| CAS Number | 80854-57-5 |
|---|---|
| SMILES | CCOC(=O)C=C(C)C1=CC=C(C=C1)[N+](=O)[O-] |
| InChIKey | GXKAVJLXZLKIAJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 3-(4-nitrophenyl)-2-butenoate (CAS 80854-57-5), with molecular formula C12H13NO4 and molecular weight 235.08 g/mol. IUPAC: ethyl 3-(4-nitrophenyl)but-2-enoate.
Chemical Property Profile of Ethyl 3-(4-nitrophenyl)-2-butenoate
Property Insights of Ethyl 3-(4-nitrophenyl)-2-butenoate
The XLogP value of 3.0 indicates that Ethyl 3-(4-nitrophenyl)-2-butenoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 3-(4-nitrophenyl)-2-butenoate. Following Lipinski's Rule of Five, Ethyl 3-(4-nitrophenyl)-2-butenoate has 0 hydrogen bond donor(s) and 4 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 3-(4-nitrophenyl)-2-butenoate?
The CAS number of Ethyl 3-(4-nitrophenyl)-2-butenoate is 80854-57-5.
What is the molecular formula of Ethyl 3-(4-nitrophenyl)-2-butenoate?
The molecular formula of Ethyl 3-(4-nitrophenyl)-2-butenoate is C12H13NO4.
What is the molecular weight of Ethyl 3-(4-nitrophenyl)-2-butenoate?
The molecular weight of Ethyl 3-(4-nitrophenyl)-2-butenoate is 235.08 g/mol.
Where can I buy Ethyl 3-(4-nitrophenyl)-2-butenoate?
You can request a quote for Ethyl 3-(4-nitrophenyl)-2-butenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-(4-nitrophenyl)-2-butenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-(4-nitrophenyl)-2-butenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.