About methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate
methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate (PubChem CID 22005097) has the molecular formula C31H48FNO3Si
and a molecular weight of 529.81 g/mol. Its IUPAC name is methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate.
Molecular Properties
| Compound Name | methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate |
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| PubChem CID | 22005097 |
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| Molecular Formula | C31H48FNO3Si |
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| Molecular Weight | 529.81 g/mol |
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| Exact Mass | 529.34 |
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| IUPAC Name | methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate |
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| SMILES | CCCCCc1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)c(C(=O)OC)c1 |
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| InChI | InChI=1S/C31H48FNO3Si/c1-12-13-14-15-23-27(22-16-17-26(32)24(18-22)30(34)35-9)25(19-36-37(10,11)31(6,7)8)29(21(4)5)33-28(23)20(2)3/h16-18,20-21H,12-15,19H2,1-11H3 |
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| InChIKey | OZHCVHLHUOWFMJ-UHFFFAOYSA-N |
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| XLogP | 9.18 |
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| TPSA | 48.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.81 |
| LogP ≤ 5 | 9.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate (CID 22005097) is methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate is CCCCCc1c(C(C)C)nc(C(C)C)c(CO[Si](C)(C)C(C)(C)C)c1-c1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
The InChIKey is OZHCVHLHUOWFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FNO3Si/c1-12-13-14-15-23-27(22-16-17-26(32)24(18-22)30(34)35-9)25(19-36-37(10,11)31(6,7)8)29(21(4)5)33-28(23)20(2)3/h16-18,20-21H,12-15,19H2,1-11H3.
What are the key properties of methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate?
methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate has a molecular weight of 529.81 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-pentyl-2,6-di(propan-2-yl)-4-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 22005097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).