About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde (PubChem CID 91350227) has the molecular formula C28H34N2O4Si
and a molecular weight of 490.68 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde.
Molecular Properties
| Compound Name | 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde |
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| PubChem CID | 91350227 |
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| Molecular Formula | C28H34N2O4Si |
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| Molecular Weight | 490.68 g/mol |
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| Exact Mass | 490.23 |
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| IUPAC Name | 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde |
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| SMILES | Cc1cc(COc2ccc(C3=CC(C=O)(CO[Si](C)(C)C(C)(C)C)ON3)cc2)c2ccccc2n1 |
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| InChI | InChI=1S/C28H34N2O4Si/c1-20-15-22(24-9-7-8-10-25(24)29-20)17-32-23-13-11-21(12-14-23)26-16-28(18-31,34-30-26)19-33-35(5,6)27(2,3)4/h7-16,18,30H,17,19H2,1-6H3 |
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| InChIKey | FTFUBPYVKZIDPN-UHFFFAOYSA-N |
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| XLogP | 5.96 |
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| TPSA | 69.68 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.68 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde (CID 91350227) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde is Cc1cc(COc2ccc(C3=CC(C=O)(CO[Si](C)(C)C(C)(C)C)ON3)cc2)c2ccccc2n1.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde?
The InChIKey is FTFUBPYVKZIDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4Si/c1-20-15-22(24-9-7-8-10-25(24)29-20)17-32-23-13-11-21(12-14-23)26-16-28(18-31,34-30-26)19-33-35(5,6)27(2,3)4/h7-16,18,30H,17,19H2,1-6H3.
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde has a molecular weight of 490.68 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2H-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 91350227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).