About (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid
(Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid (PubChem CID 70944785) has the molecular formula C22H28ClNO4Si
and a molecular weight of 434.01 g/mol. Its IUPAC name is (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid.
Molecular Properties
| Compound Name | (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid |
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| PubChem CID | 70944785 |
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| Molecular Formula | C22H28ClNO4Si |
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| Molecular Weight | 434.01 g/mol |
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| Exact Mass | 433.15 |
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| IUPAC Name | (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid |
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| SMILES | C/C(=C/C(=O)O)c1cc(C)c(Oc2ccc(O[Si](C)(C)C(C)(C)C)cn2)c(Cl)c1 |
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| InChI | InChI=1S/C22H28ClNO4Si/c1-14(11-20(25)26)16-10-15(2)21(18(23)12-16)27-19-9-8-17(13-24-19)28-29(6,7)22(3,4)5/h8-13H,1-7H3,(H,25,26)/b14-11- |
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| InChIKey | NWMWLTMTZSQCQW-KAMYIIQDSA-N |
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| XLogP | 6.71 |
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| TPSA | 68.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 434.01 |
| LogP ≤ 5 | 6.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid?
The IUPAC name of (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid (CID 70944785) is (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid is C/C(=C/C(=O)O)c1cc(C)c(Oc2ccc(O[Si](C)(C)C(C)(C)C)cn2)c(Cl)c1.
What is the InChIKey of (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid?
The InChIKey is NWMWLTMTZSQCQW-KAMYIIQDSA-N. The full InChI is InChI=1S/C22H28ClNO4Si/c1-14(11-20(25)26)16-10-15(2)21(18(23)12-16)27-19-9-8-17(13-24-19)28-29(6,7)22(3,4)5/h8-13H,1-7H3,(H,25,26)/b14-11-.
What are the key properties of (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid?
(Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid has a molecular weight of 434.01 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[[5-[tert-butyl(dimethyl)silyl]oxy-2-pyridinyl]oxy]-3-chloro-5-methylphenyl]but-2-enoic acid is sourced from PubChem (CID 70944785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).