About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109837) has the molecular formula C27H32F3NO2S
and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one.
Molecular Properties
| Compound Name | 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one |
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| PubChem CID | 71109837 |
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| Molecular Formula | C27H32F3NO2S |
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| Molecular Weight | 491.62 g/mol |
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| Exact Mass | 491.21 |
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| IUPAC Name | 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one |
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| SMILES | CCc1cc(C)cc(CC)c1C1=C(O)CC(C(CC)CSc2ccc(C(F)(F)F)cn2)CC1=O |
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| InChI | InChI=1S/C27H32F3NO2S/c1-5-17-10-16(4)11-18(6-2)25(17)26-22(32)12-20(13-23(26)33)19(7-3)15-34-24-9-8-21(14-31-24)27(28,29)30/h8-11,14,19-20,32H,5-7,12-13,15H2,1-4H3 |
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| InChIKey | VXUTYHQMLBQGQB-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 50.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 491.62 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one (CID 71109837) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(CC)CSc2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one?
The InChIKey is VXUTYHQMLBQGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO2S/c1-5-17-10-16(4)11-18(6-2)25(17)26-22(32)12-20(13-23(26)33)19(7-3)15-34-24-9-8-21(14-31-24)27(28,29)30/h8-11,14,19-20,32H,5-7,12-13,15H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one has a molecular weight of 491.62 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).