![3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one structure](/static/products/849/849000-45-9.png)
3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one
TL;DR: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one (CAS 849000-45-9) is a chemical compound with molecular formula C28H29ClFNO5 and molecular weight 513.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one
Also Known As: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one, 7-((2-chloro-6-fluorobenzyl)oxy)-3-(2-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethyl)-4-methyl-2H-chromen-2-one, 7-[(2-chloro-6-fluorobenzyl)oxy]-3-[2-(4a-hydroxyoctahydroisoquinolin-2(1H)-yl)-2-oxoethyl]-4-methyl-2H-chromen-2-one
| Molecular Formula | C28H29ClFNO5 |
|---|---|
| Molecular Weight | 513.17 g/mol |
| LogP | 5.16902 |
| Topological Polar Surface Area | 79.98 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 513.1718 |
| Heavy Atoms | 36 |
| Complexity | 1351.7876 |
Chemical Identifiers
| CAS Number | 849000-45-9 |
|---|---|
| SMILES | CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=C(C=CC=C3Cl)F)CC(=O)N4CCC5(CCCCC5C4)O |
Product Overview
3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one (CAS 849000-45-9), with molecular formula C28H29ClFNO5 and molecular weight 513.17 g/mol. IUPAC: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one.
Chemical Property Profile of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one
Property Insights of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one
The XLogP value of 5.16902 indicates that 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one. Following Lipinski's Rule of Five, 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one has 1 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 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one?
The CAS number of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one is 849000-45-9.
What is the molecular formula of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one?
The molecular formula of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one is C28H29ClFNO5.
What is the molecular weight of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one?
The molecular weight of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one is 513.17 g/mol.
Where can I buy 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one?
You can request a quote for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(2-chloro-6-fluorophenyl)methoxy]-4-methylchromen-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.