(3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate
TL;DR: (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate (CAS 112473-91-3) is a chemical compound with molecular formula C21H23NO3 and molecular weight 337.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate
Also Known As: (3-phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate, (3-phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methyl-butanoate, Butanoic acid, 2-(2-cyanoethyl)-3-methyl-, (3-phenoxyphenyl)methyl ester
| Molecular Formula | C21H23NO3 |
|---|---|
| Molecular Weight | 337.17 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 337.1678 |
| Heavy Atoms | 25 |
| Complexity | 447.0 |
Chemical Identifiers
| CAS Number | 112473-91-3 |
|---|---|
| SMILES | CC(C)C(CCC#N)C(=O)OCC1=CC(=CC=C1)OC2=CC=CC=C2 |
| InChIKey | YQGWKIYHQZYILF-UHFFFAOYSA-N |
Product Overview
(3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate (CAS 112473-91-3), with molecular formula C21H23NO3 and molecular weight 337.17 g/mol. IUPAC: (3-phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate.
Chemical Property Profile of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate
Property Insights of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate
The XLogP value of 4.5 indicates that (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate 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 (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate?
The CAS number of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate is 112473-91-3.
What is the molecular formula of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate?
The molecular formula of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate is C21H23NO3.
What is the molecular weight of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate?
The molecular weight of (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate is 337.17 g/mol.
Where can I buy (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate?
You can request a quote for (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate?
Yes, KEHONG BIO provides custom synthesis services for (3-Phenoxyphenyl)methyl 2-(2-cyanoethyl)-3-methylbutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.