About (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine
(Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine (PubChem CID 7701142) has the molecular formula C22H17ClFNO3
and a molecular weight of 397.83 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine.
Molecular Properties
| Compound Name | (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine |
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| PubChem CID | 7701142 |
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| Molecular Formula | C22H17ClFNO3 |
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| Molecular Weight | 397.83 g/mol |
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| Exact Mass | 397.09 |
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| IUPAC Name | (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine |
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| SMILES | Fc1cc(CO/N=C\c2ccc(Cl)cc2)c2c(c1)CO[C@@H](c1ccccc1)O2 |
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| InChI | InChI=1S/C22H17ClFNO3/c23-19-8-6-15(7-9-19)12-25-27-14-18-11-20(24)10-17-13-26-22(28-21(17)18)16-4-2-1-3-5-16/h1-12,22H,13-14H2/b25-12-/t22-/m1/s1 |
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| InChIKey | YJNRHQWKGZMNSO-BIJBVDCDSA-N |
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| XLogP | 5.64 |
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| TPSA | 40.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 397.83 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine?
The IUPAC name of (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine (CID 7701142) is (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine is Fc1cc(CO/N=C\c2ccc(Cl)cc2)c2c(c1)CO[C@@H](c1ccccc1)O2.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine?
The InChIKey is YJNRHQWKGZMNSO-BIJBVDCDSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c23-19-8-6-15(7-9-19)12-25-27-14-18-11-20(24)10-17-13-26-22(28-21(17)18)16-4-2-1-3-5-16/h1-12,22H,13-14H2/b25-12-/t22-/m1/s1.
What are the key properties of (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine?
(Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine has a molecular weight of 397.83 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-N-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]methanimine is sourced from PubChem (CID 7701142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).