(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine

C22H20Cl4F3NO3 — CID 18429848

IUPAC(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine
SMILESFC(F)(F)c1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C22H20Cl4F3NO3/c23-18-12-17(31-11-8-20(25)26)13-19(24)21(18)32-10-3-1-2-9-30-33-14-15-4-6-16(7-5-15)22(27,28)29/h4-9,12-13H,1-3,10-11,14H2/b30-9+
InChIKeyGLQBCJMWNCOFAW-OOEWDAAOSA-N
MW545.21 g/mol
LogP8.46
Rot. Bonds12

About (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine

(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine (PubChem CID 18429848) has the molecular formula C22H20Cl4F3NO3 and a molecular weight of 545.21 g/mol. Its IUPAC name is (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine.

Molecular Properties

Compound Name(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine
PubChem CID18429848
Molecular FormulaC22H20Cl4F3NO3
Molecular Weight545.21 g/mol
Exact Mass543.01
IUPAC Name(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine
SMILESFC(F)(F)c1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C22H20Cl4F3NO3/c23-18-12-17(31-11-8-20(25)26)13-19(24)21(18)32-10-3-1-2-9-30-33-14-15-4-6-16(7-5-15)22(27,28)29/h4-9,12-13H,1-3,10-11,14H2/b30-9+
InChIKeyGLQBCJMWNCOFAW-OOEWDAAOSA-N
XLogP8.46
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.21
LogP ≤ 58.46
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)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine?
The IUPAC name of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine (CID 18429848) is (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine.
What is the SMILES notation for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine?
The canonical SMILES for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine is FC(F)(F)c1ccc(CO/N=C/CCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine?
The InChIKey is GLQBCJMWNCOFAW-OOEWDAAOSA-N. The full InChI is InChI=1S/C22H20Cl4F3NO3/c23-18-12-17(31-11-8-20(25)26)13-19(24)21(18)32-10-3-1-2-9-30-33-14-15-4-6-16(7-5-15)22(27,28)29/h4-9,12-13H,1-3,10-11,14H2/b30-9+.
What are the key properties of (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine?
(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine has a molecular weight of 545.21 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine is sourced from PubChem (CID 18429848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).