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

C21H18Cl4F3NO3 — CID 18429674

IUPAC(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl4F3NO3/c22-17-11-16(30-10-7-19(24)25)12-18(23)20(17)31-8-1-2-9-32-29-13-14-3-5-15(6-4-14)21(26,27)28/h3-7,11-13H,1-2,8-10H2/b29-13+
InChIKeyFHVKBTOHECQMDK-VFLNYLIXSA-N
MW531.19 g/mol
LogP7.92
Rot. Bonds11

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

(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18429674) has the molecular formula C21H18Cl4F3NO3 and a molecular weight of 531.19 g/mol. Its IUPAC name is (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18429674
Molecular FormulaC21H18Cl4F3NO3
Molecular Weight531.19 g/mol
Exact Mass529.00
IUPAC Name(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESFC(F)(F)c1ccc(/C=N/OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl4F3NO3/c22-17-11-16(30-10-7-19(24)25)12-18(23)20(17)31-8-1-2-9-32-29-13-14-3-5-15(6-4-14)21(26,27)28/h3-7,11-13H,1-2,8-10H2/b29-13+
InChIKeyFHVKBTOHECQMDK-VFLNYLIXSA-N
XLogP7.92
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.19
LogP ≤ 57.92
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-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18429674) is (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is FC(F)(F)c1ccc(/C=N/OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is FHVKBTOHECQMDK-VFLNYLIXSA-N. The full InChI is InChI=1S/C21H18Cl4F3NO3/c22-17-11-16(30-10-7-19(24)25)12-18(23)20(17)31-8-1-2-9-32-29-13-14-3-5-15(6-4-14)21(26,27)28/h3-7,11-13H,1-2,8-10H2/b29-13+.
What are the key properties of (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 531.19 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18429674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).