About tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate
tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate (PubChem CID 67119139) has the molecular formula C33H35F3O6
and a molecular weight of 584.63 g/mol. Its IUPAC name is tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate.
Molecular Properties
| Compound Name | tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate |
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| PubChem CID | 67119139 |
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| Molecular Formula | C33H35F3O6 |
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| Molecular Weight | 584.63 g/mol |
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| Exact Mass | 584.24 |
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| IUPAC Name | tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate |
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| SMILES | C=CCOc1c(C(F)(F)F)ccc(COc2ccc(-c3ccc(CC(=O)OC)cc3CC)cc2)c1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H35F3O6/c1-7-17-40-30-27(33(34,35)36)16-12-24(29(30)31(38)42-32(3,4)5)20-41-25-13-10-23(11-14-25)26-15-9-21(18-22(26)8-2)19-28(37)39-6/h7,9-16,18H,1,8,17,19-20H2,2-6H3 |
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| InChIKey | XYRZENUVZKOUOJ-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.63 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate (CID 67119139) is tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate is C=CCOc1c(C(F)(F)F)ccc(COc2ccc(-c3ccc(CC(=O)OC)cc3CC)cc2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate?
The InChIKey is XYRZENUVZKOUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3O6/c1-7-17-40-30-27(33(34,35)36)16-12-24(29(30)31(38)42-32(3,4)5)20-41-25-13-10-23(11-14-25)26-15-9-21(18-22(26)8-2)19-28(37)39-6/h7,9-16,18H,1,8,17,19-20H2,2-6H3.
What are the key properties of tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate?
tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate has a molecular weight of 584.63 g/mol, XLogP of 7.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[2-ethyl-4-(2-methoxy-2-oxoethyl)phenyl]phenoxy]methyl]-2-prop-2-enoxy-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 67119139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).