Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate
TL;DR: Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate (CAS 89809-67-6) is a chemical compound with molecular formula C14H13NO3 and molecular weight 243.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(4-cyanophenyl)methylidene]-3-oxobutanoate
Also Known As: ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate, NCI60_012356, ethyl 2-[(4-cyanophenyl)methylidene]-3-oxobutanoate
| Molecular Formula | C14H13NO3 |
|---|---|
| Molecular Weight | 243.09 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 243.08954 |
| Heavy Atoms | 18 |
| Complexity | 395.0 |
Chemical Identifiers
| CAS Number | 89809-67-6 |
|---|---|
| SMILES | CCOC(=O)C(=CC1=CC=C(C=C1)C#N)C(=O)C |
| InChIKey | QBLGRAAPADHBOW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate (CAS 89809-67-6), with molecular formula C14H13NO3 and molecular weight 243.09 g/mol. IUPAC: ethyl 2-[(4-cyanophenyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate
Property Insights of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate. Following Lipinski's Rule of Five, Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate 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 2-(4-cyanobenzylidene)-3-oxobutanoate?
The CAS number of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate is 89809-67-6.
What is the molecular formula of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate?
The molecular formula of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate is C14H13NO3.
What is the molecular weight of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate?
The molecular weight of Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate is 243.09 g/mol.
Where can I buy Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate?
You can request a quote for Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(4-cyanobenzylidene)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.