About methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 25022796) has the molecular formula C22H20F6N2O5
and a molecular weight of 506.40 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
Molecular Properties
| Compound Name | methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate |
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| PubChem CID | 25022796 |
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| Molecular Formula | C22H20F6N2O5 |
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| Molecular Weight | 506.40 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate |
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| SMILES | CCO/C(=N\OCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H20F6N2O5/c1-4-34-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-35-12-13-7-5-6-8-17(13)18(29-33-3)20(31)32-2/h5-11H,4,12H2,1-3H3/b29-18+,30-19- |
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| InChIKey | NKSKWGTVYOCTRC-RBMQLNKQSA-N |
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| XLogP | 5.16 |
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| TPSA | 78.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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 | 506.40 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 25022796) is methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is CCO/C(=N\OCc1ccccc1/C(=N\OC)C(=O)OC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is NKSKWGTVYOCTRC-RBMQLNKQSA-N. The full InChI is InChI=1S/C22H20F6N2O5/c1-4-34-19(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)30-35-12-13-7-5-6-8-17(13)18(29-33-3)20(31)32-2/h5-11H,4,12H2,1-3H3/b29-18+,30-19-.
What are the key properties of methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 506.40 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(Z)-[[3,5-bis(trifluoromethyl)phenyl]-ethoxymethylidene]amino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 25022796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).