About (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430001) has the molecular formula C23H24Cl2F3NO3
and a molecular weight of 490.35 g/mol. Its IUPAC name is (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
Molecular Properties
| Compound Name | (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| PubChem CID | 18430001 |
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| Molecular Formula | C23H24Cl2F3NO3 |
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| Molecular Weight | 490.35 g/mol |
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| Exact Mass | 489.11 |
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| IUPAC Name | (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| SMILES | CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCO/N=C/c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C23H24Cl2F3NO3/c1-3-18-14-20(30-12-9-21(24)25)13-16(2)22(18)31-10-4-11-32-29-15-17-5-7-19(8-6-17)23(26,27)28/h5-9,13-15H,3-4,10-12H2,1-2H3/b29-15+ |
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| InChIKey | ALSGNDIFVSNAQH-WKULSOCRSA-N |
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| XLogP | 7.09 |
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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 | 11 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.35 |
| LogP ≤ 5 | 7.09 |
| 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-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430001) is (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is ALSGNDIFVSNAQH-WKULSOCRSA-N. The full InChI is InChI=1S/C23H24Cl2F3NO3/c1-3-18-14-20(30-12-9-21(24)25)13-16(2)22(18)31-10-4-11-32-29-15-17-5-7-19(8-6-17)23(26,27)28/h5-9,13-15H,3-4,10-12H2,1-2H3/b29-15+.
What are the key properties of (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 490.35 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).