About 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione
2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione (PubChem CID 163236531) has the molecular formula C36H24F2O8S
and a molecular weight of 654.64 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione |
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| PubChem CID | 163236531 |
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| Molecular Formula | C36H24F2O8S |
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| Molecular Weight | 654.64 g/mol |
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| Exact Mass | 654.12 |
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| IUPAC Name | 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione |
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| SMILES | CC(C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)C(C)c3ccc(F)cc3)C4=O)cc2C1=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C36H24F2O8S/c1-17(19-3-7-21(37)8-4-19)31(39)29-33(41)25-13-11-23(15-27(25)35(29)43)47(45,46)24-12-14-26-28(16-24)36(44)30(34(26)42)32(40)18(2)20-5-9-22(38)10-6-20/h3-18,29-30H,1-2H3 |
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| InChIKey | QFRALFKKAJXSTA-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 136.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.64 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione (CID 163236531) is 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione is CC(C(=O)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)C(C)c3ccc(F)cc3)C4=O)cc2C1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione?
The InChIKey is QFRALFKKAJXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F2O8S/c1-17(19-3-7-21(37)8-4-19)31(39)29-33(41)25-13-11-23(15-27(25)35(29)43)47(45,46)24-12-14-26-28(16-24)36(44)30(34(26)42)32(40)18(2)20-5-9-22(38)10-6-20/h3-18,29-30H,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione?
2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione has a molecular weight of 654.64 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)propanoyl]-5-[2-[2-(4-fluorophenyl)propanoyl]-1,3-dioxoinden-5-yl]sulfonylindene-1,3-dione is sourced from PubChem (CID 163236531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).