About 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile (PubChem CID 167694017) has the molecular formula C28H34ClNO4S
and a molecular weight of 516.10 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile.
Molecular Properties
| Compound Name | 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile |
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| PubChem CID | 167694017 |
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| Molecular Formula | C28H34ClNO4S |
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| Molecular Weight | 516.10 g/mol |
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| Exact Mass | 515.19 |
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| IUPAC Name | 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile |
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| SMILES | CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(CCS(C)(=O)=O)(C3)C4)cc2)cc1C#N |
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| InChI | InChI=1S/C28H34ClNO4S/c1-5-11-33-25-20(15-30)13-22(14-24(25)29)26(2,3)21-6-8-23(9-7-21)34-19-28-16-27(17-28,18-28)10-12-35(4,31)32/h6-9,13-14H,5,10-12,16-19H2,1-4H3 |
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| InChIKey | GDZFNAHYNGGRFK-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 76.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.10 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile (CID 167694017) is 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(CCS(C)(=O)=O)(C3)C4)cc2)cc1C#N.
What is the InChIKey of 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The InChIKey is GDZFNAHYNGGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClNO4S/c1-5-11-33-25-20(15-30)13-22(14-24(25)29)26(2,3)21-6-8-23(9-7-21)34-19-28-16-27(17-28,18-28)10-12-35(4,31)32/h6-9,13-14H,5,10-12,16-19H2,1-4H3.
What are the key properties of 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile has a molecular weight of 516.10 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 167694017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).