About [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate (PubChem CID 89283627) has the molecular formula C30H33F3O4S
and a molecular weight of 546.65 g/mol. Its IUPAC name is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate.
Molecular Properties
| Compound Name | [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate |
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| PubChem CID | 89283627 |
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| Molecular Formula | C30H33F3O4S |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.21 |
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| IUPAC Name | [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate |
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| SMILES | C=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1 |
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| InChI | InChI=1S/C30H33F3O4S/c1-5-13-36-29(35)37-26-18-20(12-14-38-24-10-8-23(9-11-24)30(31,32)33)17-25(34)28(26)27-21(6-2)15-19(4)16-22(27)7-3/h5,8-11,15-16,20H,1,6-7,12-14,17-18H2,2-4H3 |
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| InChIKey | BZZPHRZPGNKFMZ-UHFFFAOYSA-N |
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| XLogP | 8.35 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 546.65 |
| LogP ≤ 5 | 8.35 |
| 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 [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate (CID 89283627) is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate.
What is the SMILES notation for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The canonical SMILES for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate is C=CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(CCSc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
The InChIKey is BZZPHRZPGNKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O4S/c1-5-13-36-29(35)37-26-18-20(12-14-38-24-10-8-23(9-11-24)30(31,32)33)17-25(34)28(26)27-21(6-2)15-19(4)16-22(27)7-3/h5,8-11,15-16,20H,1,6-7,12-14,17-18H2,2-4H3.
What are the key properties of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate?
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate has a molecular weight of 546.65 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexen-1-yl] prop-2-enyl carbonate is sourced from PubChem (CID 89283627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).