(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine

C15H17Cl4NO3 — CID 18429675

IUPAC(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine
SMILESCCC/C=N/OCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C15H17Cl4NO3/c1-2-3-5-20-23-8-7-22-15-12(16)9-11(10-13(15)17)21-6-4-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3/b20-5+
InChIKeyBSZGDGCUDLUWIJ-DENHBWNVSA-N
MW401.12 g/mol
LogP5.87
Rot. Bonds10

About (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine

(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine (PubChem CID 18429675) has the molecular formula C15H17Cl4NO3 and a molecular weight of 401.12 g/mol. Its IUPAC name is (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine.

Molecular Properties

Compound Name(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine
PubChem CID18429675
Molecular FormulaC15H17Cl4NO3
Molecular Weight401.12 g/mol
Exact Mass399.00
IUPAC Name(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine
SMILESCCC/C=N/OCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C15H17Cl4NO3/c1-2-3-5-20-23-8-7-22-15-12(16)9-11(10-13(15)17)21-6-4-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3/b20-5+
InChIKeyBSZGDGCUDLUWIJ-DENHBWNVSA-N
XLogP5.87
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.12
LogP ≤ 55.87
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)-2-[4-(2-chlorophenoxy)phenoxy]-N-ethoxyethanimine
CID 76319767
(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trifluoroethoxy)pentan-1-imine
CID 18430010
(E)-2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-(2,2,2-trifluoroethoxy)ethanimine
CID 18430246
N-[2-[2,6-dichloro-4-(3,3-dibromoprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
CID 22963334
N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)-3-fluorophenoxy]ethoxy]propan-2-imine
CID 22963337
N-[2-[2,6-dichloro-4-(3,3-difluoroprop-2-enoxy)phenoxy]ethoxy]propan-2-imine
CID 22963340
N-[2-[2,6-dichloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]phenoxy]ethoxy]propan-2-imine
CID 22963341
N-[2-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963366
N-[2-[2-chloro-4-(3,3-difluoroprop-2-enoxy)-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963372
N-[2-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963375
N-[2-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-chloro-6-fluorophenoxy]ethoxy]propan-2-imine
CID 22963451
N-[2-[4-[(E)-3-bromo-3-fluoroprop-2-enoxy]-2,6-dichlorophenoxy]ethoxy]propan-2-imine
CID 22963456

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine?
The IUPAC name of (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine (CID 18429675) is (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine.
What is the SMILES notation for (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine?
The canonical SMILES for (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine is CCC/C=N/OCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine?
The InChIKey is BSZGDGCUDLUWIJ-DENHBWNVSA-N. The full InChI is InChI=1S/C15H17Cl4NO3/c1-2-3-5-20-23-8-7-22-15-12(16)9-11(10-13(15)17)21-6-4-14(18)19/h4-5,9-10H,2-3,6-8H2,1H3/b20-5+.
What are the key properties of (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine?
(E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine has a molecular weight of 401.12 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]ethoxy]butan-1-imine is sourced from PubChem (CID 18429675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).