![5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione structure](/static/products/1005/1005068-82-5.webp)
5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
TL;DR: 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione (CAS 1005068-82-5) is a chemical compound with molecular formula C33H34N4O3 and molecular weight 534.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
Also Known As: 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione, 5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione, 5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1H-1,2,4-triazol-1-yl)cyclohexane-1,3-dione, 1,3-Cyclohexanedione, 5-[3-[4-(1,1-dimethylethyl)phenoxy]phenyl]-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-, 5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-quinone
| Molecular Formula | C33H34N4O3 |
|---|---|
| Molecular Weight | 534.26 g/mol |
| LogP | 5.7379 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 534.26306 |
| Heavy Atoms | 40 |
| Complexity | 1522.0532 |
Chemical Identifiers
| CAS Number | 1005068-82-5 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)C3CC(=O)C(C(=O)C3N4C=NC=N4)C5C6=CC=CC=C6CCN5 |
Product Overview
5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione (CAS 1005068-82-5), with molecular formula C33H34N4O3 and molecular weight 534.26 g/mol. IUPAC: 5-[3-(4-tert-butylphenoxy)phenyl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
Chemical Property Profile of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
Property Insights of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione
The XLogP value of 5.7379 indicates that 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione. Following Lipinski's Rule of Five, 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione has 1 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 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The CAS number of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is 1005068-82-5.
What is the molecular formula of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The molecular formula of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is C33H34N4O3.
What is the molecular weight of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
The molecular weight of 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione is 534.26 g/mol.
Where can I buy 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
You can request a quote for 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione?
Yes, KEHONG BIO provides custom synthesis services for 5-{3-[4-(tert-butyl)phenoxy]phenyl}-2-(1,2,3,4-tetrahydro-1-isoquinolinyl)-4-(1H-1,2,4-triazol-1-yl)-1,3-cyclohexanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.