About (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
(E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430267) has the molecular formula C23H22Cl4F3NO3
and a molecular weight of 559.24 g/mol. Its IUPAC name is (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
Molecular Properties
| Compound Name | (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| PubChem CID | 18430267 |
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| Molecular Formula | C23H22Cl4F3NO3 |
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| Molecular Weight | 559.24 g/mol |
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| Exact Mass | 557.03 |
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| IUPAC Name | (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| SMILES | FC(F)(F)c1ccc(/C=N/OCCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1 |
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| InChI | InChI=1S/C23H22Cl4F3NO3/c24-19-13-18(32-12-9-21(26)27)14-20(25)22(19)33-10-3-1-2-4-11-34-31-15-16-5-7-17(8-6-16)23(28,29)30/h5-9,13-15H,1-4,10-12H2/b31-15+ |
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| InChIKey | CVQFJAPSYQYTAX-IBBHUPRXSA-N |
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| XLogP | 8.70 |
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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 | 13 |
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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 | 559.24 |
| LogP ≤ 5 | 8.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430267) is (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is FC(F)(F)c1ccc(/C=N/OCCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is CVQFJAPSYQYTAX-IBBHUPRXSA-N. The full InChI is InChI=1S/C23H22Cl4F3NO3/c24-19-13-18(32-12-9-21(26)27)14-20(25)22(19)33-10-3-1-2-4-11-34-31-15-16-5-7-17(8-6-16)23(28,29)30/h5-9,13-15H,1-4,10-12H2/b31-15+.
What are the key properties of (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 559.24 g/mol, XLogP of 8.70, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).