About [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
[(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (PubChem CID 138968082) has the molecular formula C22H17F6NO4
and a molecular weight of 473.37 g/mol. Its IUPAC name is [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
Molecular Properties
| Compound Name | [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate |
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| PubChem CID | 138968082 |
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| Molecular Formula | C22H17F6NO4 |
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| Molecular Weight | 473.37 g/mol |
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| Exact Mass | 473.11 |
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| IUPAC Name | [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate |
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| SMILES | CCOC(=O)C(=C/c1ccc(C(F)(F)F)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C22H17F6NO4/c1-3-32-20(31)18(12-14-4-8-16(9-5-14)21(23,24)25)13(2)29-33-19(30)15-6-10-17(11-7-15)22(26,27)28/h4-12H,3H2,1-2H3/b18-12+,29-13+ |
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| InChIKey | OJPJZCFZTUHTJB-BQVBMURASA-N |
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| XLogP | 5.90 |
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| TPSA | 64.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 473.37 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate (CID 138968082) is [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is CCOC(=O)C(=C/c1ccc(C(F)(F)F)cc1)/C(C)=N/OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
The InChIKey is OJPJZCFZTUHTJB-BQVBMURASA-N. The full InChI is InChI=1S/C22H17F6NO4/c1-3-32-20(31)18(12-14-4-8-16(9-5-14)21(23,24)25)13(2)29-33-19(30)15-6-10-17(11-7-15)22(26,27)28/h4-12H,3H2,1-2H3/b18-12+,29-13+.
What are the key properties of [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate?
[(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate has a molecular weight of 473.37 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 138968082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).