About 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 53316731) has the molecular formula C24H26F3NO6
and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
Molecular Properties
| Compound Name | 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid |
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| PubChem CID | 53316731 |
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| Molecular Formula | C24H26F3NO6 |
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| Molecular Weight | 481.47 g/mol |
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| Exact Mass | 481.17 |
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| IUPAC Name | 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid |
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| SMILES | C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C24H26F3NO6/c1-16(19-5-7-20(8-6-19)24(25,26)27)28-34-12-11-31-21-9-3-17(4-10-21)13-18-14-32-23(2,22(29)30)33-15-18/h3-10,18H,11-15H2,1-2H3,(H,29,30)/b28-16+ |
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| InChIKey | SZDYEHSXJSNLDA-LQKURTRISA-N |
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| XLogP | 4.53 |
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| TPSA | 86.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 481.47 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 53316731) is 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is SZDYEHSXJSNLDA-LQKURTRISA-N. The full InChI is InChI=1S/C24H26F3NO6/c1-16(19-5-7-20(8-6-19)24(25,26)27)28-34-12-11-31-21-9-3-17(4-10-21)13-18-14-32-23(2,22(29)30)33-15-18/h3-10,18H,11-15H2,1-2H3,(H,29,30)/b28-16+.
What are the key properties of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 481.47 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 53316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).