About (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
(Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (PubChem CID 134135707) has the molecular formula C20H16Cl2N2O2
and a molecular weight of 387.27 g/mol. Its IUPAC name is (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile |
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| PubChem CID | 134135707 |
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| Molecular Formula | C20H16Cl2N2O2 |
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| Molecular Weight | 387.27 g/mol |
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| Exact Mass | 386.06 |
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| IUPAC Name | (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile |
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| SMILES | CO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C20H16Cl2N2O2/c1-26-19-18(16-8-7-15(21)10-17(16)22)24(20(19)25)12-14(11-23)9-13-5-3-2-4-6-13/h2-10,18-19H,12H2,1H3/b14-9+/t18-,19+/m1/s1 |
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| InChIKey | APKWSPOGIGDHOZ-DUKJBESISA-N |
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| XLogP | 4.50 |
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| TPSA | 53.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 387.27 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile (CID 134135707) is (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile is CO[C@@H]1C(=O)N(C/C(C#N)=C/c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
The InChIKey is APKWSPOGIGDHOZ-DUKJBESISA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-26-19-18(16-8-7-15(21)10-17(16)22)24(20(19)25)12-14(11-23)9-13-5-3-2-4-6-13/h2-10,18-19H,12H2,1H3/b14-9+/t18-,19+/m1/s1.
What are the key properties of (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile?
(Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile has a molecular weight of 387.27 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[(2R,3S)-2-(2,4-dichlorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 134135707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).