About methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate (PubChem CID 166811841) has the molecular formula C25H24F3NO3
and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate.
Molecular Properties
| Compound Name | methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate |
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| PubChem CID | 166811841 |
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| Molecular Formula | C25H24F3NO3 |
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| Molecular Weight | 443.47 g/mol |
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| Exact Mass | 443.17 |
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| IUPAC Name | methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate |
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| SMILES | C#Cc1cccc(/C(=C/CCC)C(=O)OC)c1CO/N=C(\C)c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C25H24F3NO3/c1-5-7-13-22(24(30)31-4)21-14-9-10-18(6-2)23(21)16-32-29-17(3)19-11-8-12-20(15-19)25(26,27)28/h2,8-15H,5,7,16H2,1,3-4H3/b22-13-,29-17+ |
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| InChIKey | HKQCDPXXEMKPSU-DETRBIFQSA-N |
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| XLogP | 5.98 |
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| TPSA | 47.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.47 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?
The IUPAC name of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate (CID 166811841) is methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?
The canonical SMILES for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate is C#Cc1cccc(/C(=C/CCC)C(=O)OC)c1CO/N=C(\C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?
The InChIKey is HKQCDPXXEMKPSU-DETRBIFQSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-5-7-13-22(24(30)31-4)21-14-9-10-18(6-2)23(21)16-32-29-17(3)19-11-8-12-20(15-19)25(26,27)28/h2,8-15H,5,7,16H2,1,3-4H3/b22-13-,29-17+.
What are the key properties of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?
methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate has a molecular weight of 443.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate is sourced from PubChem (CID 166811841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).