About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 168874066) has the molecular formula C24H25Cl2N2O3PS
and a molecular weight of 523.42 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
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| PubChem CID | 168874066 |
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| Molecular Formula | C24H25Cl2N2O3PS |
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| Molecular Weight | 523.42 g/mol |
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| Exact Mass | 522.07 |
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| IUPAC Name | 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile |
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| SMILES | CC(C)(c1ccc(OCc2ncc(P(C)(C)=O)s2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C24H25Cl2N2O3PS/c1-24(2,18-11-16(13-27)23(20(26)12-18)30-10-9-25)17-5-7-19(8-6-17)31-15-21-28-14-22(33-21)32(3,4)29/h5-8,11-12,14H,9-10,15H2,1-4H3 |
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| InChIKey | DROGAVQEWZAYBC-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 72.21 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.42 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 168874066) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ncc(P(C)(C)=O)s2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is DROGAVQEWZAYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N2O3PS/c1-24(2,18-11-16(13-27)23(20(26)12-18)30-10-9-25)17-5-7-19(8-6-17)31-15-21-28-14-22(33-21)32(3,4)29/h5-8,11-12,14H,9-10,15H2,1-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 523.42 g/mol, XLogP of 6.44, 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-[(5-dimethylphosphoryl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 168874066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).