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

C25H28Cl2F3NO3 — CID 18430042

IUPAC(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28Cl2F3NO3/c1-3-19-15-22(32-14-11-23(26)27)16-20(4-2)24(19)33-12-5-6-13-34-31-17-18-7-9-21(10-8-18)25(28,29)30/h7-11,15-17H,3-6,12-14H2,1-2H3/b31-17+
InChIKeyQNRIRHGLPFIIQA-KBVAKVRCSA-N
MW518.40 g/mol
LogP7.74
Rot. Bonds13

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

(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 18430042) has the molecular formula C25H28Cl2F3NO3 and a molecular weight of 518.40 g/mol. Its IUPAC name is (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID18430042
Molecular FormulaC25H28Cl2F3NO3
Molecular Weight518.40 g/mol
Exact Mass517.14
IUPAC Name(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H28Cl2F3NO3/c1-3-19-15-22(32-14-11-23(26)27)16-20(4-2)24(19)33-12-5-6-13-34-31-17-18-7-9-21(10-8-18)25(28,29)30/h7-11,15-17H,3-6,12-14H2,1-2H3/b31-17+
InChIKeyQNRIRHGLPFIIQA-KBVAKVRCSA-N
XLogP7.74
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 57.74
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'}

Analyze (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 18430042) is (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCCO/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is QNRIRHGLPFIIQA-KBVAKVRCSA-N. The full InChI is InChI=1S/C25H28Cl2F3NO3/c1-3-19-15-22(32-14-11-23(26)27)16-20(4-2)24(19)33-12-5-6-13-34-31-17-18-7-9-21(10-8-18)25(28,29)30/h7-11,15-17H,3-6,12-14H2,1-2H3/b31-17+.
What are the key properties of (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine?
(E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 518.40 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 18430042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).