About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167556365) has the molecular formula C26H25Cl2FN2O4S
and a molecular weight of 551.47 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile |
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| PubChem CID | 167556365 |
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| Molecular Formula | C26H25Cl2FN2O4S |
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| Molecular Weight | 551.47 g/mol |
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| Exact Mass | 550.09 |
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| IUPAC Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile |
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| SMILES | CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-12-18(14-30)25(22(28)13-20)34-11-9-27)19-4-6-21(7-5-19)35-15-17-8-10-31-23(24(17)29)16-36(3,32)33/h4-8,10,12-13H,9,11,15-16H2,1-3H3 |
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| InChIKey | FZEZORUAYZZESK-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 89.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.47 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167556365) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(CS(C)(=O)=O)c2F)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is FZEZORUAYZZESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S/c1-26(2,20-12-18(14-30)25(22(28)13-20)34-11-9-27)19-4-6-21(7-5-19)35-15-17-8-10-31-23(24(17)29)16-36(3,32)33/h4-8,10,12-13H,9,11,15-16H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 551.47 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[3-fluoro-2-(methylsulfonylmethyl)-4-pyridinyl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167556365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).