About [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate (PubChem CID 71109820) has the molecular formula C29H34F3NO5S
and a molecular weight of 565.65 g/mol. Its IUPAC name is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate.
Molecular Properties
| Compound Name | [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate |
|---|
| PubChem CID | 71109820 |
|---|
| Molecular Formula | C29H34F3NO5S |
|---|
| Molecular Weight | 565.65 g/mol |
|---|
| Exact Mass | 565.21 |
|---|
| IUPAC Name | [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate |
|---|
| SMILES | CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)C1 |
|---|
| InChI | InChI=1S/C29H34F3NO5S/c1-6-19-11-17(4)12-20(7-2)26(19)27-23(34)13-21(14-24(27)38-28(35)37-8-3)18(5)16-39(36)25-10-9-22(15-33-25)29(30,31)32/h9-12,15,18,21H,6-8,13-14,16H2,1-5H3 |
|---|
| InChIKey | GIBNUVYBYANTAP-UHFFFAOYSA-N |
|---|
| XLogP | 6.84 |
|---|
| TPSA | 82.56 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.65 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate?
The IUPAC name of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate (CID 71109820) is [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate.
What is the SMILES notation for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate?
The canonical SMILES for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(CC)cc(C)cc2CC)C(=O)CC(C(C)CS(=O)c2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate?
The InChIKey is GIBNUVYBYANTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5S/c1-6-19-11-17(4)12-20(7-2)26(19)27-23(34)13-21(14-24(27)38-28(35)37-8-3)18(5)16-39(36)25-10-9-22(15-33-25)29(30,31)32/h9-12,15,18,21H,6-8,13-14,16H2,1-5H3.
What are the key properties of [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate?
[2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate has a molecular weight of 565.65 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethyl-4-methylphenyl)-3-oxo-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohexen-1-yl] ethyl carbonate is sourced from PubChem (CID 71109820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).