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

C22H20Cl4F3NO3 — CID 18430274

IUPAC(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCCCOc2c(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)32-9-2-1-3-10-33-30-14-15-4-6-16(7-5-15)22(27,28)29/h4-8,12-14H,1-3,9-11H2/b30-14+
InChIKeyJIZSASSFVRJZEU-AMVVHIIESA-N
MW545.21 g/mol
LogP8.31
Rot. Bonds12

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

(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430274) has the molecular formula C22H20Cl4F3NO3 and a molecular weight of 545.21 g/mol. Its IUPAC name is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18430274
Molecular FormulaC22H20Cl4F3NO3
Molecular Weight545.21 g/mol
Exact Mass543.01
IUPAC Name(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCCCOc2c(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)32-9-2-1-3-10-33-30-14-15-4-6-16(7-5-15)22(27,28)29/h4-8,12-14H,1-3,9-11H2/b30-14+
InChIKeyJIZSASSFVRJZEU-AMVVHIIESA-N
XLogP8.31
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 ≤ 58.31
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-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430274) is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is FC(F)(F)c1ccc(/C=N/OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is JIZSASSFVRJZEU-AMVVHIIESA-N. The full InChI is InChI=1S/C22H20Cl4F3NO3/c23-18-12-17(31-11-8-20(25)26)13-19(24)21(18)32-9-2-1-3-10-33-30-14-15-4-6-16(7-5-15)22(27,28)29/h4-8,12-14H,1-3,9-11H2/b30-14+.
What are the key properties of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 545.21 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).