About 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808503) has the molecular formula C27H24F3NO4S
and a molecular weight of 515.55 g/mol. Its IUPAC name is 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione |
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| PubChem CID | 91808503 |
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| Molecular Formula | C27H24F3NO4S |
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| Molecular Weight | 515.55 g/mol |
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| Exact Mass | 515.14 |
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| IUPAC Name | 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione |
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| SMILES | Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1 |
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| InChI | InChI=1S/C27H24F3NO4S/c1-15(2)12-21(32)23-24(20-6-4-5-7-22(20)35-27(28,29)30)31(26(34)25(23)33)19-10-8-17(9-11-19)18-13-16(3)36-14-18/h4-11,13-15,23-24H,12H2,1-3H3 |
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| InChIKey | ARKSTEFJRVTLLL-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 63.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 515.55 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 91808503) is 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1cc(-c2ccc(N3C(=O)C(=O)C(C(=O)CC(C)C)C3c3ccccc3OC(F)(F)F)cc2)cs1.
What is the InChIKey of 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is ARKSTEFJRVTLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-15(2)12-21(32)23-24(20-6-4-5-7-22(20)35-27(28,29)30)31(26(34)25(23)33)19-10-8-17(9-11-19)18-13-16(3)36-14-18/h4-11,13-15,23-24H,12H2,1-3H3.
What are the key properties of 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 515.55 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).