RefChem:552084
TL;DR: RefChem:552084 (CAS 63165-90-2) is a chemical compound with molecular formula C36H45NO4 and molecular weight 555.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2-cyanoacetate
Also Known As: Acetic acid, [bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]cyano-, ethyl ester, ethyl[bis(3,5-di-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene](cyano)acetate, Acetic acid, (bis(3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene)cyclopropylidene)cyano-, ethyl ester, Acetic acid, 2-(2,3-bis(3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene)cyclopropylidene)-2-cyano-, ethyl ester, Ethyl (bis(3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadiene-1-ylidene)cyclopropylidene)cyanoacetate
| Molecular Formula | C36H45NO4 |
|---|---|
| Molecular Weight | 555.33 g/mol |
| LogP | 7.7 |
| Topological Polar Surface Area | 84.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 555.33484 |
| Heavy Atoms | 41 |
| Complexity | 1340.0 |
Chemical Identifiers
| CAS Number | 63165-90-2 |
|---|---|
| SMILES | CCOC(=O)C(=C1C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C1=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C#N |
| InChIKey | IWYGJMCZNICZCX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:552084 (CAS 63165-90-2), with molecular formula C36H45NO4 and molecular weight 555.33 g/mol. IUPAC: ethyl 2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2-cyanoacetate.
Chemical Property Profile of RefChem:552084
Property Insights of RefChem:552084
The XLogP value of 7.7 indicates that RefChem:552084 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.2 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:552084. Following Lipinski's Rule of Five, RefChem:552084 has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:552084?
The CAS number of RefChem:552084 is 63165-90-2.
What is the molecular formula of RefChem:552084?
The molecular formula of RefChem:552084 is C36H45NO4.
What is the molecular weight of RefChem:552084?
The molecular weight of RefChem:552084 is 555.33 g/mol.
Where can I buy RefChem:552084?
You can request a quote for RefChem:552084 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:552084?
Yes, KEHONG BIO provides custom synthesis services for RefChem:552084 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.