(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

C27H32Cl2F3NO4 — CID 18429653

IUPAC(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32Cl2F3NO4/c1-3-21-17-24(35-15-11-25(28)29)18-22(4-2)26(21)36-14-6-5-13-34-16-12-33-37-19-20-7-9-23(10-8-20)27(30,31)32/h7-12,17-18H,3-6,13-16,19H2,1-2H3/b33-12+
InChIKeyNWQQYNHMCULOIZ-RVDKCFQWSA-N
MW562.46 g/mol
LogP7.91
Rot. Bonds16

About (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine

(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 18429653) has the molecular formula C27H32Cl2F3NO4 and a molecular weight of 562.46 g/mol. Its IUPAC name is (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID18429653
Molecular FormulaC27H32Cl2F3NO4
Molecular Weight562.46 g/mol
Exact Mass561.17
IUPAC Name(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32Cl2F3NO4/c1-3-21-17-24(35-15-11-25(28)29)18-22(4-2)26(21)36-14-6-5-13-34-16-12-33-37-19-20-7-9-23(10-8-20)27(30,31)32/h7-12,17-18H,3-6,13-16,19H2,1-2H3/b33-12+
InChIKeyNWQQYNHMCULOIZ-RVDKCFQWSA-N
XLogP7.91
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 18429653) is (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCOC/C=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is NWQQYNHMCULOIZ-RVDKCFQWSA-N. The full InChI is InChI=1S/C27H32Cl2F3NO4/c1-3-21-17-24(35-15-11-25(28)29)18-22(4-2)26(21)36-14-6-5-13-34-16-12-33-37-19-20-7-9-23(10-8-20)27(30,31)32/h7-12,17-18H,3-6,13-16,19H2,1-2H3/b33-12+.
What are the key properties of (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
(E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 562.46 g/mol, XLogP of 7.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 18429653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).