About [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate (PubChem CID 164755680) has the molecular formula C24H17F3N2O5S
and a molecular weight of 502.47 g/mol. Its IUPAC name is [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate |
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| PubChem CID | 164755680 |
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| Molecular Formula | C24H17F3N2O5S |
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| Molecular Weight | 502.47 g/mol |
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| Exact Mass | 502.08 |
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| IUPAC Name | [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate |
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| SMILES | O=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc(OCn2cccc2)c2ccccc12 |
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| InChI | InChI=1S/C24H17F3N2O5S/c25-24(26,27)35(31,32)34-28-22(17-8-2-1-3-9-17)23(30)20-12-13-21(19-11-5-4-10-18(19)20)33-16-29-14-6-7-15-29/h1-15H,16H2/b28-22+ |
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| InChIKey | POCKLHFCEVYJNA-XAYXJRQQSA-N |
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| XLogP | 5.13 |
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| TPSA | 86.96 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 | 502.47 |
| LogP ≤ 5 | 5.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate (CID 164755680) is [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate is O=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc(OCn2cccc2)c2ccccc12.
What is the InChIKey of [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate?
The InChIKey is POCKLHFCEVYJNA-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c25-24(26,27)35(31,32)34-28-22(17-8-2-1-3-9-17)23(30)20-12-13-21(19-11-5-4-10-18(19)20)33-16-29-14-6-7-15-29/h1-15H,16H2/b28-22+.
What are the key properties of [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate has a molecular weight of 502.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-oxo-1-phenyl-2-[4-(pyrrol-1-ylmethoxy)naphthalen-1-yl]ethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 164755680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).