4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate
TL;DR: 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate (CAS 52899-27-1) is a chemical compound with molecular formula C31H33NO5 and molecular weight 499.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(4-butyl-2-cyanophenoxy)carbonylphenyl] 4-hexoxybenzoate
Also Known As: proline-valine, 4-[ carbonyl]phenyl4- benzoate, 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate, 4-[(4-BUTYL-2-CYANOPHENOXY)CARBONYL]PHENYL 4-(HEXYLOXY)BENZOATE, Benzoic acid, 4-(hexyloxy)-, 4-[(4-butyl-2-cyanophenoxy)carbonyl]phenyl ester
| Molecular Formula | C31H33NO5 |
|---|---|
| Molecular Weight | 499.24 g/mol |
| LogP | 8.6 |
| Topological Polar Surface Area | 85.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 15 |
| Exact Mass | 499.23587 |
| Heavy Atoms | 37 |
| Complexity | 729.0 |
Chemical Identifiers
| CAS Number | 52899-27-1 |
|---|---|
| SMILES | CCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)CCCC)C#N |
| InChIKey | LUFFCZRQCYEJQL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate (CAS 52899-27-1), with molecular formula C31H33NO5 and molecular weight 499.24 g/mol. IUPAC: [4-(4-butyl-2-cyanophenoxy)carbonylphenyl] 4-hexoxybenzoate.
Chemical Property Profile of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate
Property Insights of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate
The XLogP value of 8.6 indicates that 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 85.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate. Following Lipinski's Rule of Five, 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate?
The CAS number of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate is 52899-27-1.
What is the molecular formula of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate?
The molecular formula of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate is C31H33NO5.
What is the molecular weight of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate?
The molecular weight of 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate is 499.24 g/mol.
Where can I buy 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate?
You can request a quote for 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-((4-Butyl-2-cyanophenoxy)carbonyl)phenyl 4-(hexyloxy)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.