About [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate (PubChem CID 126497872) has the molecular formula C29H25ClF3NO5
and a molecular weight of 559.97 g/mol. Its IUPAC name is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate |
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| PubChem CID | 126497872 |
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| Molecular Formula | C29H25ClF3NO5 |
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| Molecular Weight | 559.97 g/mol |
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| Exact Mass | 559.14 |
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| IUPAC Name | [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate |
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| SMILES | Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)C(C)(C)C)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C29H25ClF3NO5/c1-16-25(17-5-7-19(8-6-17)37-20-9-11-21(12-10-20)39-29(31,32)33)26(38-27(36)28(2,3)4)22-14-23(30)18(15-35)13-24(22)34-16/h5-14,35H,15H2,1-4H3 |
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| InChIKey | YNFCKVHXGLHFQH-UHFFFAOYSA-N |
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| XLogP | 8.00 |
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| TPSA | 77.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.97 |
| LogP ≤ 5 | 8.00 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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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] 2,2-dimethylpropanoate?
The IUPAC name of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate (CID 126497872) is [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate is Cc1nc2cc(CO)c(Cl)cc2c(OC(=O)C(C)(C)C)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] 2,2-dimethylpropanoate?
The InChIKey is YNFCKVHXGLHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO5/c1-16-25(17-5-7-19(8-6-17)37-20-9-11-21(12-10-20)39-29(31,32)33)26(38-27(36)28(2,3)4)22-14-23(30)18(15-35)13-24(22)34-16/h5-14,35H,15H2,1-4H3.
What are the key properties of [6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate?
[6-chloro-7-(hydroxymethyl)-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 559.97 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 126497872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).