(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine

C18H20Cl4F3NO4 — CID 18430246

IUPAC(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine
SMILESFC(F)(F)CO/N=C/COCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H20Cl4F3NO4/c19-14-10-13(28-8-4-16(21)22)11-15(20)17(14)29-7-3-1-2-6-27-9-5-26-30-12-18(23,24)25/h4-5,10-11H,1-3,6-9,12H2/b26-5+
InChIKeyCYJZFWNCKATTQJ-MBAGFTIUSA-N
MW513.17 g/mol
LogP6.82
Rot. Bonds14

About (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine

(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine (PubChem CID 18430246) has the molecular formula C18H20Cl4F3NO4 and a molecular weight of 513.17 g/mol. Its IUPAC name is (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine.

Molecular Properties

Compound Name(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine
PubChem CID18430246
Molecular FormulaC18H20Cl4F3NO4
Molecular Weight513.17 g/mol
Exact Mass511.01
IUPAC Name(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine
SMILESFC(F)(F)CO/N=C/COCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H20Cl4F3NO4/c19-14-10-13(28-8-4-16(21)22)11-15(20)17(14)29-7-3-1-2-6-27-9-5-26-30-12-18(23,24)25/h4-5,10-11H,1-3,6-9,12H2/b26-5+
InChIKeyCYJZFWNCKATTQJ-MBAGFTIUSA-N
XLogP6.82
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.17
LogP ≤ 56.82
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-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine?
The IUPAC name of (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine (CID 18430246) is (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine.
What is the SMILES notation for (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine?
The canonical SMILES for (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine is FC(F)(F)CO/N=C/COCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine?
The InChIKey is CYJZFWNCKATTQJ-MBAGFTIUSA-N. The full InChI is InChI=1S/C18H20Cl4F3NO4/c19-14-10-13(28-8-4-16(21)22)11-15(20)17(14)29-7-3-1-2-6-27-9-5-26-30-12-18(23,24)25/h4-5,10-11H,1-3,6-9,12H2/b26-5+.
What are the key properties of (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine?
(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine has a molecular weight of 513.17 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine is sourced from PubChem (CID 18430246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).