About [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane
[2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane (PubChem CID 54252311) has the molecular formula C26H37FO2SSi
and a molecular weight of 460.73 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane.
Molecular Properties
| Compound Name | [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane |
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| PubChem CID | 54252311 |
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| Molecular Formula | C26H37FO2SSi |
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| Molecular Weight | 460.73 g/mol |
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| Exact Mass | 460.23 |
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| IUPAC Name | [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane |
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| SMILES | COC(C)(C)C(=C(C[Si](C)(C)OC(C)(C)C)c1cccc(F)c1)c1ccc(SC)cc1 |
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| InChI | InChI=1S/C26H37FO2SSi/c1-25(2,3)29-31(8,9)18-23(20-11-10-12-21(27)17-20)24(26(4,5)28-6)19-13-15-22(30-7)16-14-19/h10-17H,18H2,1-9H3 |
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| InChIKey | QXPSXCWJIIIVEG-UHFFFAOYSA-N |
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| XLogP | 7.90 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.73 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane?
The IUPAC name of [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane (CID 54252311) is [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane.
What is the SMILES notation for [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane?
The canonical SMILES for [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane is COC(C)(C)C(=C(C[Si](C)(C)OC(C)(C)C)c1cccc(F)c1)c1ccc(SC)cc1.
What is the InChIKey of [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane?
The InChIKey is QXPSXCWJIIIVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO2SSi/c1-25(2,3)29-31(8,9)18-23(20-11-10-12-21(27)17-20)24(26(4,5)28-6)19-13-15-22(30-7)16-14-19/h10-17H,18H2,1-9H3.
What are the key properties of [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane?
[2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane has a molecular weight of 460.73 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfanylphenyl)pent-2-enyl]-dimethyl-[(2-methylpropan-2-yl)oxy]silane is sourced from PubChem (CID 54252311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).