About (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione
(5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione (PubChem CID 11554398) has the molecular formula C24H13ClF4O3
and a molecular weight of 460.81 g/mol. Its IUPAC name is (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione |
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| PubChem CID | 11554398 |
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| Molecular Formula | C24H13ClF4O3 |
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| Molecular Weight | 460.81 g/mol |
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| Exact Mass | 460.05 |
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| IUPAC Name | (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione |
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| SMILES | O=C1O/C(=C\c2cccc(C(F)(F)F)c2Cl)C(=O)C1c1ccc(-c2ccccc2)c(F)c1 |
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| InChI | InChI=1S/C24H13ClF4O3/c25-21-15(7-4-8-17(21)24(27,28)29)12-19-22(30)20(23(31)32-19)14-9-10-16(18(26)11-14)13-5-2-1-3-6-13/h1-12,20H/b19-12- |
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| InChIKey | LOXZFCLUJHEZGF-UNOMPAQXSA-N |
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| XLogP | 6.42 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.81 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione?
The IUPAC name of (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione (CID 11554398) is (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione is O=C1O/C(=C\c2cccc(C(F)(F)F)c2Cl)C(=O)C1c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione?
The InChIKey is LOXZFCLUJHEZGF-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H13ClF4O3/c25-21-15(7-4-8-17(21)24(27,28)29)12-19-22(30)20(23(31)32-19)14-9-10-16(18(26)11-14)13-5-2-1-3-6-13/h1-12,20H/b19-12-.
What are the key properties of (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione?
(5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione has a molecular weight of 460.81 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-chloro-3-(trifluoromethyl)phenyl]methylidene]-3-(3-fluoro-4-phenylphenyl)oxolane-2,4-dione is sourced from PubChem (CID 11554398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).