![1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate structure](/static/products/7750/77509-33-2.webp)
1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
TL;DR: 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate (CAS 77509-33-2) is a chemical compound with molecular formula C18H13ClF3NO7 and molecular weight 447.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-methoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
Also Known As: 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate, (1-methoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate, Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-, 2-methoxy-1-methyl-2-oxoethyl ester, Benzoic acid, 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitro-,2-methoxy-1-methyl-2-oxoethyl ester, 1-Methoxy-1-oxopropan-2-yl 5-(2-chloro-4-(trifluoromethyl)phenoxy)-2-nitrobenzoate
| Molecular Formula | C18H13ClF3NO7 |
|---|---|
| Molecular Weight | 447.03 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 7 |
| Exact Mass | 447.03326 |
| Heavy Atoms | 30 |
| Complexity | 642.0 |
Chemical Identifiers
| CAS Number | 77509-33-2 |
|---|---|
| SMILES | CC(C(=O)OC)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-] |
| InChIKey | ZHQUGAWGYLVEMF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate (CAS 77509-33-2), with molecular formula C18H13ClF3NO7 and molecular weight 447.03 g/mol. IUPAC: (1-methoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
Chemical Property Profile of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
Property Insights of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
The XLogP value of 3.7 indicates that 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate. Following Lipinski's Rule of Five, 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate has 0 hydrogen bond donor(s) and 10 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 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate?
The CAS number of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate is 77509-33-2.
What is the molecular formula of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate?
The molecular formula of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate is C18H13ClF3NO7.
What is the molecular weight of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate?
The molecular weight of 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate is 447.03 g/mol.
Where can I buy 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate?
You can request a quote for 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-methoxycarbonylethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.