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

C21H19Cl3F3NO3 — CID 18429879

IUPAC(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19Cl3F3NO3/c1-14-11-17(29-10-7-19(23)24)12-18(22)20(14)30-8-2-9-31-28-13-15-3-5-16(6-4-15)21(25,26)27/h3-7,11-13H,2,8-10H2,1H3/b28-13+
InChIKeyRJWGNWPFECDTGA-XODNFHPESA-N
MW496.74 g/mol
LogP7.18
Rot. Bonds10

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

(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18429879) has the molecular formula C21H19Cl3F3NO3 and a molecular weight of 496.74 g/mol. Its IUPAC name is (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18429879
Molecular FormulaC21H19Cl3F3NO3
Molecular Weight496.74 g/mol
Exact Mass495.04
IUPAC Name(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19Cl3F3NO3/c1-14-11-17(29-10-7-19(23)24)12-18(22)20(14)30-8-2-9-31-28-13-15-3-5-16(6-4-15)21(25,26)27/h3-7,11-13H,2,8-10H2,1H3/b28-13+
InChIKeyRJWGNWPFECDTGA-XODNFHPESA-N
XLogP7.18
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.18
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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Related Compounds

(E)-1-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxyphenyl]-N-methoxymethanimine
CID 15022452
(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429573
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429674
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429738
(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methoxy]pentan-1-imine
CID 18429848
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430001
(E)-N-[5-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]pentoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430035
(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430042
(E)-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430070
(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430098
(E)-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430162
(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18430195

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18429879) is (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is RJWGNWPFECDTGA-XODNFHPESA-N. The full InChI is InChI=1S/C21H19Cl3F3NO3/c1-14-11-17(29-10-7-19(23)24)12-18(22)20(14)30-8-2-9-31-28-13-15-3-5-16(6-4-15)21(25,26)27/h3-7,11-13H,2,8-10H2,1H3/b28-13+.
What are the key properties of (E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[3-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 496.74 g/mol, XLogP of 7.18, 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-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18429879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).