About [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate
[5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate (PubChem CID 90873414) has the molecular formula C27H37FO5SSi
and a molecular weight of 520.74 g/mol. Its IUPAC name is [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate.
Molecular Properties
| Compound Name | [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate |
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| PubChem CID | 90873414 |
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| Molecular Formula | C27H37FO5SSi |
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| Molecular Weight | 520.74 g/mol |
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| Exact Mass | 520.21 |
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| IUPAC Name | [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate |
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| SMILES | CC(=O)OC(C)(C)C(=C(C[Si](C)(C)OC(C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C27H37FO5SSi/c1-19(29)32-27(5,6)25(20-13-15-23(16-14-20)34(7,30)31)24(21-11-10-12-22(28)17-21)18-35(8,9)33-26(2,3)4/h10-17H,18H2,1-9H3 |
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| InChIKey | HOCQYWKETKFNPZ-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.74 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?
The IUPAC name of [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate (CID 90873414) is [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate.
What is the SMILES notation for [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?
The canonical SMILES for [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate is CC(=O)OC(C)(C)C(=C(C[Si](C)(C)OC(C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?
The InChIKey is HOCQYWKETKFNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO5SSi/c1-19(29)32-27(5,6)25(20-13-15-23(16-14-20)34(7,30)31)24(21-11-10-12-22(28)17-21)18-35(8,9)33-26(2,3)4/h10-17H,18H2,1-9H3.
What are the key properties of [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate?
[5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate has a molecular weight of 520.74 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-yl] acetate is sourced from PubChem (CID 90873414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).