About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520867) has the molecular formula C25H26Cl2N2O4S
and a molecular weight of 521.47 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
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| PubChem CID | 146520867 |
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| Molecular Formula | C25H26Cl2N2O4S |
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| Molecular Weight | 521.47 g/mol |
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| Exact Mass | 520.10 |
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| IUPAC Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
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| SMILES | Cn1c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)ccc1S(C)(=O)=O |
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| InChI | InChI=1S/C25H26Cl2N2O4S/c1-25(2,19-13-17(15-28)24(22(27)14-19)32-12-11-26)18-5-8-21(9-6-18)33-16-20-7-10-23(29(20)3)34(4,30)31/h5-10,13-14H,11-12,16H2,1-4H3 |
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| InChIKey | AVFAOBOXWHYROH-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 81.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.47 |
| LogP ≤ 5 | 5.48 |
| 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-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146520867) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is Cn1c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)ccc1S(C)(=O)=O.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is AVFAOBOXWHYROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4S/c1-25(2,19-13-17(15-28)24(22(27)14-19)32-12-11-26)18-5-8-21(9-6-18)33-16-20-7-10-23(29(20)3)34(4,30)31/h5-10,13-14H,11-12,16H2,1-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 521.47 g/mol, XLogP of 5.48, 9 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-[(1-methyl-5-methylsulfonylpyrrol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).