About [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid
[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid (PubChem CID 143072739) has the molecular formula C22H23Cl2N2O6PS
and a molecular weight of 545.38 g/mol. Its IUPAC name is [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid.
Molecular Properties
| Compound Name | [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid |
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| PubChem CID | 143072739 |
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| Molecular Formula | C22H23Cl2N2O6PS |
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| Molecular Weight | 545.38 g/mol |
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| Exact Mass | 544.04 |
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| IUPAC Name | [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid |
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| SMILES | CC(C)c1nc(COC=O)n(Cc2ccc(OCP(=O)(O)O)cc2)c1Sc1cc(Cl)cc(Cl)c1 |
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| InChI | InChI=1S/C22H23Cl2N2O6PS/c1-14(2)21-22(34-19-8-16(23)7-17(24)9-19)26(20(25-21)11-31-12-27)10-15-3-5-18(6-4-15)32-13-33(28,29)30/h3-9,12,14H,10-11,13H2,1-2H3,(H2,28,29,30) |
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| InChIKey | NYKKTVCUDKCZOS-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 110.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.38 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?
The IUPAC name of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid (CID 143072739) is [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?
The canonical SMILES for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid is CC(C)c1nc(COC=O)n(Cc2ccc(OCP(=O)(O)O)cc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?
The InChIKey is NYKKTVCUDKCZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N2O6PS/c1-14(2)21-22(34-19-8-16(23)7-17(24)9-19)26(20(25-21)11-31-12-27)10-15-3-5-18(6-4-15)32-13-33(28,29)30/h3-9,12,14H,10-11,13H2,1-2H3,(H2,28,29,30).
What are the key properties of [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid?
[4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid has a molecular weight of 545.38 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3,5-dichlorophenyl)sulfanyl-2-(formyloxymethyl)-4-propan-2-ylimidazol-1-yl]methyl]phenoxy]methylphosphonic acid is sourced from PubChem (CID 143072739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).