About methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate
methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate (PubChem CID 69468711) has the molecular formula C26H27F3O4S
and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate.
Molecular Properties
| Compound Name | methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate |
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| PubChem CID | 69468711 |
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| Molecular Formula | C26H27F3O4S |
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| Molecular Weight | 492.56 g/mol |
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| Exact Mass | 492.16 |
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| IUPAC Name | methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate |
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| SMILES | COC(=O)COc1cc(OC)c(SCCC2(C(F)(F)F)C=CC(c3ccccc3)C=C2)cc1C |
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| InChI | InChI=1S/C26H27F3O4S/c1-18-15-23(22(31-2)16-21(18)33-17-24(30)32-3)34-14-13-25(26(27,28)29)11-9-20(10-12-25)19-7-5-4-6-8-19/h4-12,15-16,20H,13-14,17H2,1-3H3 |
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| InChIKey | MOEXQCKXTXDLPG-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.56 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate (CID 69468711) is methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate is COC(=O)COc1cc(OC)c(SCCC2(C(F)(F)F)C=CC(c3ccccc3)C=C2)cc1C.
What is the InChIKey of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
The InChIKey is MOEXQCKXTXDLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-18-15-23(22(31-2)16-21(18)33-17-24(30)32-3)34-14-13-25(26(27,28)29)11-9-20(10-12-25)19-7-5-4-6-8-19/h4-12,15-16,20H,13-14,17H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate?
methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate has a molecular weight of 492.56 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-methyl-4-[2-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,5-dien-1-yl]ethylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 69468711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).