About [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid
[5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid (PubChem CID 155025611) has the molecular formula C24H22ClN3O5S
and a molecular weight of 499.98 g/mol. Its IUPAC name is [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid.
Molecular Properties
| Compound Name | [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid |
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| PubChem CID | 155025611 |
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| Molecular Formula | C24H22ClN3O5S |
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| Molecular Weight | 499.98 g/mol |
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| Exact Mass | 499.10 |
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| IUPAC Name | [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid |
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| SMILES | CC(C)(c1ccc(OCCCl)c(C#N)c1)c1ccc(OCc2ocnc2CS(=O)O)c(C#N)c1 |
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| InChI | InChI=1S/C24H22ClN3O5S/c1-24(2,18-3-5-21(31-8-7-25)16(9-18)11-26)19-4-6-22(17(10-19)12-27)32-13-23-20(14-34(29)30)28-15-33-23/h3-6,9-10,15H,7-8,13-14H2,1-2H3,(H,29,30) |
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| InChIKey | DMBNROMCTFEBQP-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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| TPSA | 129.37 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.98 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid?
The IUPAC name of [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid (CID 155025611) is [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid?
The canonical SMILES for [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid is CC(C)(c1ccc(OCCCl)c(C#N)c1)c1ccc(OCc2ocnc2CS(=O)O)c(C#N)c1.
What is the InChIKey of [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid?
The InChIKey is DMBNROMCTFEBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-24(2,18-3-5-21(31-8-7-25)16(9-18)11-26)19-4-6-22(17(10-19)12-27)32-13-23-20(14-34(29)30)28-15-33-23/h3-6,9-10,15H,7-8,13-14H2,1-2H3,(H,29,30).
What are the key properties of [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid?
[5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid has a molecular weight of 499.98 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]-2-cyanophenoxy]methyl]-1,3-oxazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 155025611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).