About [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate (PubChem CID 11713717) has the molecular formula C29H36F2O6S
and a molecular weight of 550.66 g/mol. Its IUPAC name is [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate.
Molecular Properties
| Compound Name | [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate |
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| PubChem CID | 11713717 |
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| Molecular Formula | C29H36F2O6S |
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| Molecular Weight | 550.66 g/mol |
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| Exact Mass | 550.22 |
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| IUPAC Name | [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate |
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| SMILES | CCCCCC[C@@H](CCC)C(=O)OC/C(=C(\C(=O)OC)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C29H36F2O6S/c1-5-7-8-9-11-21(10-6-2)28(32)37-19-24(20-12-15-23(16-13-20)38(4,34)35)27(29(33)36-3)22-14-17-25(30)26(31)18-22/h12-18,21H,5-11,19H2,1-4H3/b27-24+/t21-/m1/s1 |
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| InChIKey | UOQAURNGDQEXCG-RTGZZVAKSA-N |
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| XLogP | 6.38 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.66 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate?
The IUPAC name of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate (CID 11713717) is [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate.
What is the SMILES notation for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate?
The canonical SMILES for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate is CCCCCC[C@@H](CCC)C(=O)OC/C(=C(\C(=O)OC)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate?
The InChIKey is UOQAURNGDQEXCG-RTGZZVAKSA-N. The full InChI is InChI=1S/C29H36F2O6S/c1-5-7-8-9-11-21(10-6-2)28(32)37-19-24(20-12-15-23(16-13-20)38(4,34)35)27(29(33)36-3)22-14-17-25(30)26(31)18-22/h12-18,21H,5-11,19H2,1-4H3/b27-24+/t21-/m1/s1.
What are the key properties of [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate?
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate has a molecular weight of 550.66 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] (2R)-2-propyloctanoate is sourced from PubChem (CID 11713717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).