About [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate
[5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate (PubChem CID 122533836) has the molecular formula C23H18F3NO7S
and a molecular weight of 509.46 g/mol. Its IUPAC name is [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate.
Molecular Properties
| Compound Name | [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate |
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| PubChem CID | 122533836 |
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| Molecular Formula | C23H18F3NO7S |
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| Molecular Weight | 509.46 g/mol |
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| Exact Mass | 509.08 |
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| IUPAC Name | [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate |
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| SMILES | C=CC(C)(C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)OC(=O)CCC |
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| InChI | InChI=1S/C23H18F3NO7S/c1-4-7-18(28)33-22(3,5-2)13-12-14-10-11-17-19-15(14)8-6-9-16(19)20(29)27(21(17)30)34-35(31,32)23(24,25)26/h5-6,8-11H,2,4,7H2,1,3H3 |
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| InChIKey | ZSGDAJXLEQEALR-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 107.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.46 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate?
The IUPAC name of [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate (CID 122533836) is [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate.
What is the SMILES notation for [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate?
The canonical SMILES for [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate is C=CC(C)(C#Cc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)C(F)(F)F)C2=O)OC(=O)CCC.
What is the InChIKey of [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate?
The InChIKey is ZSGDAJXLEQEALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO7S/c1-4-7-18(28)33-22(3,5-2)13-12-14-10-11-17-19-15(14)8-6-9-16(19)20(29)27(21(17)30)34-35(31,32)23(24,25)26/h5-6,8-11H,2,4,7H2,1,3H3.
What are the key properties of [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate?
[5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate has a molecular weight of 509.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1,3-dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]-3-methylpent-1-en-4-yn-3-yl] butanoate is sourced from PubChem (CID 122533836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).