Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester
TL;DR: Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester (CAS 85901-33-3) is a chemical compound with molecular formula C20H21NO3 and molecular weight 323.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[cyano-(3-phenoxyphenyl)methyl] 3,3-dimethylbutanoate
Also Known As: Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester, Cyano(3-phenoxyphenyl)methyl 3,3-dimethylbutanoate, [cyano-(3-phenoxyphenyl)methyl] 3,3-dimethylbutanoate, Butanoic acid, (2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)methyl ester
| Molecular Formula | C20H21NO3 |
|---|---|
| Molecular Weight | 323.15 g/mol |
| LogP | 5.2 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 323.15213 |
| Heavy Atoms | 24 |
| Complexity | 453.0 |
Chemical Identifiers
| CAS Number | 85901-33-3 |
|---|---|
| SMILES | CC(C)(C)CC(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2 |
| InChIKey | UTMCNVYFDDKHPG-UHFFFAOYSA-N |
Product Overview
Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester (CAS 85901-33-3), with molecular formula C20H21NO3 and molecular weight 323.15 g/mol. IUPAC: [cyano-(3-phenoxyphenyl)methyl] 3,3-dimethylbutanoate.
Chemical Property Profile of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester
Property Insights of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester
The XLogP value of 5.2 indicates that Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester?
The CAS number of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester is 85901-33-3.
What is the molecular formula of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester?
The molecular formula of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester is C20H21NO3.
What is the molecular weight of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester?
The molecular weight of Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester is 323.15 g/mol.
Where can I buy Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester?
You can request a quote for Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 3,3-dimethyl-, cyano(3-phenoxyphenyl)methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.