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

C22H21Cl3F3NO3 — CID 18430195

IUPAC(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21Cl3F3NO3/c1-15-12-18(30-11-8-20(24)25)13-19(23)21(15)31-9-2-3-10-32-29-14-16-4-6-17(7-5-16)22(26,27)28/h4-8,12-14H,2-3,9-11H2,1H3/b29-14+
InChIKeyNCUPEOJKKGFCCO-IPPBACCNSA-N
MW510.77 g/mol
LogP7.57
Rot. Bonds11

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

(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430195) has the molecular formula C22H21Cl3F3NO3 and a molecular weight of 510.77 g/mol. Its IUPAC name is (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18430195
Molecular FormulaC22H21Cl3F3NO3
Molecular Weight510.77 g/mol
Exact Mass509.05
IUPAC Name(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21Cl3F3NO3/c1-15-12-18(30-11-8-20(24)25)13-19(23)21(15)31-9-2-3-10-32-29-14-16-4-6-17(7-5-16)22(26,27)28/h4-8,12-14H,2-3,9-11H2,1H3/b29-14+
InChIKeyNCUPEOJKKGFCCO-IPPBACCNSA-N
XLogP7.57
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 57.57
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)-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-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]propoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 18429879
(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
3,5-dichloro-4-[4-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxybutoxy]phenol
CID 18430216

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430195) is (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is NCUPEOJKKGFCCO-IPPBACCNSA-N. The full InChI is InChI=1S/C22H21Cl3F3NO3/c1-15-12-18(30-11-8-20(24)25)13-19(23)21(15)31-9-2-3-10-32-29-14-16-4-6-17(7-5-16)22(26,27)28/h4-8,12-14H,2-3,9-11H2,1H3/b29-14+.
What are the key properties of (E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 510.77 g/mol, XLogP of 7.57, 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-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).