About [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate (PubChem CID 126497853) has the molecular formula C29H23ClF3NO8S
and a molecular weight of 638.02 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate.
Molecular Properties
| Compound Name | [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate |
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| PubChem CID | 126497853 |
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| Molecular Formula | C29H23ClF3NO8S |
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| Molecular Weight | 638.02 g/mol |
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| Exact Mass | 637.08 |
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| IUPAC Name | [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate |
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| SMILES | Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)OC2CCS(=O)(=O)C2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C29H23ClF3NO8S/c1-16-26(17-2-4-19(5-3-17)39-20-6-8-21(9-7-20)42-29(31,32)33)27(23-13-24(30)18(14-35)12-25(23)34-16)41-28(36)40-22-10-11-43(37,38)15-22/h2-9,12-13,22,35H,10-11,14-15H2,1H3 |
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| InChIKey | ZXBFTVVWPOZMOP-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 121.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 638.02 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate (CID 126497853) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)OC2CCS(=O)(=O)C2)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate?
The InChIKey is ZXBFTVVWPOZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3NO8S/c1-16-26(17-2-4-19(5-3-17)39-20-6-8-21(9-7-20)42-29(31,32)33)27(23-13-24(30)18(14-35)12-25(23)34-16)41-28(36)40-22-10-11-43(37,38)15-22/h2-9,12-13,22,35H,10-11,14-15H2,1H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate has a molecular weight of 638.02 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] (1,1-dioxothiolan-3-yl) carbonate is sourced from PubChem (CID 126497853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).