About [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate
[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 71589874) has the molecular formula C34H30Cl2F3NO4SSi
and a molecular weight of 704.67 g/mol. Its IUPAC name is [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 71589874 |
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| Molecular Formula | C34H30Cl2F3NO4SSi |
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| Molecular Weight | 704.67 g/mol |
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| Exact Mass | 703.10 |
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| IUPAC Name | [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate |
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| SMILES | CC(C)(C)[Si](OCCc1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C34H30Cl2F3NO4SSi/c1-33(2,3)46(24-12-6-4-7-13-24,25-14-8-5-9-15-25)43-21-20-27-31(26-16-10-11-17-29(26)36)28-22-23(35)18-19-30(28)40-32(27)44-45(41,42)34(37,38)39/h4-19,22H,20-21H2,1-3H3 |
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| InChIKey | NKTIKZZCOCEOQE-UHFFFAOYSA-N |
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| XLogP | 8.56 |
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| TPSA | 65.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.67 |
| LogP ≤ 5 | 8.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate (CID 71589874) is [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OCCc1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is NKTIKZZCOCEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F3NO4SSi/c1-33(2,3)46(24-12-6-4-7-13-24,25-14-8-5-9-15-25)43-21-20-27-31(26-16-10-11-17-29(26)36)28-22-23(35)18-19-30(28)40-32(27)44-45(41,42)34(37,38)39/h4-19,22H,20-21H2,1-3H3.
What are the key properties of [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 704.67 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 71589874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).