About [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
[6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 126641642) has the molecular formula C25H20F3NO6S
and a molecular weight of 519.50 g/mol. Its IUPAC name is [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 126641642 |
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| Molecular Formula | C25H20F3NO6S |
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| Molecular Weight | 519.50 g/mol |
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| Exact Mass | 519.10 |
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| IUPAC Name | [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate |
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| SMILES | CC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1 |
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| InChI | InChI=1S/C25H20F3NO6S/c1-24(2,3)34-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(30)29(23(20)31)35-36(32,33)25(26,27)28/h4-14H,1-3H3/b10-7+ |
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| InChIKey | QBIQYWZSGJEWPW-JXMROGBWSA-N |
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| XLogP | 5.56 |
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| TPSA | 89.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.50 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 126641642) is [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(OS(=O)(=O)C(F)(F)F)C3=O)cc1.
What is the InChIKey of [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is QBIQYWZSGJEWPW-JXMROGBWSA-N. The full InChI is InChI=1S/C25H20F3NO6S/c1-24(2,3)34-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(30)29(23(20)31)35-36(32,33)25(26,27)28/h4-14H,1-3H3/b10-7+.
What are the key properties of [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 519.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 126641642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).