(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine

C20H16Cl4F3NO3 — CID 18430070

IUPAC(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c21-16-10-15(29-9-6-18(23)24)11-17(22)19(16)30-7-1-8-31-28-12-13-2-4-14(5-3-13)20(25,26)27/h2-6,10-12H,1,7-9H2/b28-12+
InChIKeyLFSHHJAXTLEOND-KVSWJAHQSA-N
MW517.16 g/mol
LogP7.53
Rot. Bonds10

About (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine

(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430070) has the molecular formula C20H16Cl4F3NO3 and a molecular weight of 517.16 g/mol. Its IUPAC name is (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18430070
Molecular FormulaC20H16Cl4F3NO3
Molecular Weight517.16 g/mol
Exact Mass514.98
IUPAC Name(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl4F3NO3/c21-16-10-15(29-9-6-18(23)24)11-17(22)19(16)30-7-1-8-31-28-12-13-2-4-14(5-3-13)20(25,26)27/h2-6,10-12H,1,7-9H2/b28-12+
InChIKeyLFSHHJAXTLEOND-KVSWJAHQSA-N
XLogP7.53
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430070) is (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is FC(F)(F)c1ccc(/C=N/OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is LFSHHJAXTLEOND-KVSWJAHQSA-N. The full InChI is InChI=1S/C20H16Cl4F3NO3/c21-16-10-15(29-9-6-18(23)24)11-17(22)19(16)30-7-1-8-31-28-12-13-2-4-14(5-3-13)20(25,26)27/h2-6,10-12H,1,7-9H2/b28-12+.
What are the key properties of (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 517.16 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).