About [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
[2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 6901939) has the molecular formula C24H19F4N3O4
and a molecular weight of 489.43 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
Molecular Properties
| Compound Name | [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate |
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| PubChem CID | 6901939 |
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| Molecular Formula | C24H19F4N3O4 |
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| Molecular Weight | 489.43 g/mol |
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| Exact Mass | 489.13 |
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| IUPAC Name | [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate |
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| SMILES | COc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)ccc1OC(=O)c1ccccc1F |
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| InChI | InChI=1S/C24H19F4N3O4/c1-34-21-11-15(9-10-20(21)35-23(33)18-7-2-3-8-19(18)25)13-30-31-22(32)14-29-17-6-4-5-16(12-17)24(26,27)28/h2-13,29H,14H2,1H3,(H,31,32)/b30-13+ |
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| InChIKey | PUGXTNRRHXHGAX-VVEOGCPPSA-N |
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| XLogP | 4.63 |
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| TPSA | 89.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 489.43 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 6901939) is [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is COc1cc(/C=N/NC(=O)CNc2cccc(C(F)(F)F)c2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is PUGXTNRRHXHGAX-VVEOGCPPSA-N. The full InChI is InChI=1S/C24H19F4N3O4/c1-34-21-11-15(9-10-20(21)35-23(33)18-7-2-3-8-19(18)25)13-30-31-22(32)14-29-17-6-4-5-16(12-17)24(26,27)28/h2-13,29H,14H2,1H3,(H,31,32)/b30-13+.
What are the key properties of [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 489.43 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-[3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 6901939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).