About (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
(E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430035) has the molecular formula C25H28Cl2F3NO3
and a molecular weight of 518.40 g/mol. Its IUPAC name is (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
Molecular Properties
| Compound Name | (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| PubChem CID | 18430035 |
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| Molecular Formula | C25H28Cl2F3NO3 |
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| Molecular Weight | 518.40 g/mol |
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| Exact Mass | 517.14 |
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| IUPAC Name | (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine |
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| SMILES | CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCO/N=C/c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C25H28Cl2F3NO3/c1-3-20-16-22(32-14-11-23(26)27)15-18(2)24(20)33-12-5-4-6-13-34-31-17-19-7-9-21(10-8-19)25(28,29)30/h7-11,15-17H,3-6,12-14H2,1-2H3/b31-17+ |
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| InChIKey | JMVQWACWKNYVAZ-KBVAKVRCSA-N |
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| XLogP | 7.87 |
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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 | 518.40 |
| LogP ≤ 5 | 7.87 |
| 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-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430035) is (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is JMVQWACWKNYVAZ-KBVAKVRCSA-N. The full InChI is InChI=1S/C25H28Cl2F3NO3/c1-3-20-16-22(32-14-11-23(26)27)15-18(2)24(20)33-12-5-4-6-13-34-31-17-19-7-9-21(10-8-19)25(28,29)30/h7-11,15-17H,3-6,12-14H2,1-2H3/b31-17+.
What are the key properties of (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 518.40 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).