(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine

C16H18Cl5NO3 — CID 18429424

IUPAC(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
SMILESClC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H18Cl5NO3/c17-5-6-22-25-8-3-1-2-7-24-16-13(18)10-12(11-14(16)19)23-9-4-15(20)21/h4,6,10-11H,1-3,5,7-9H2/b22-6+
InChIKeyLCLWDHDMTWUABR-GEVRCRHISA-N
MW449.59 g/mol
LogP6.48
Rot. Bonds12

About (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine

(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine (PubChem CID 18429424) has the molecular formula C16H18Cl5NO3 and a molecular weight of 449.59 g/mol. Its IUPAC name is (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine.

Molecular Properties

Compound Name(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
PubChem CID18429424
Molecular FormulaC16H18Cl5NO3
Molecular Weight449.59 g/mol
Exact Mass446.97
IUPAC Name(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine
SMILESClC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C16H18Cl5NO3/c17-5-6-22-25-8-3-1-2-7-24-16-13(18)10-12(11-14(16)19)23-9-4-15(20)21/h4,6,10-11H,1-3,5,7-9H2/b22-6+
InChIKeyLCLWDHDMTWUABR-GEVRCRHISA-N
XLogP6.48
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The IUPAC name of (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine (CID 18429424) is (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine.
What is the SMILES notation for (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The canonical SMILES for (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine is ClC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
The InChIKey is LCLWDHDMTWUABR-GEVRCRHISA-N. The full InChI is InChI=1S/C16H18Cl5NO3/c17-5-6-22-25-8-3-1-2-7-24-16-13(18)10-12(11-14(16)19)23-9-4-15(20)21/h4,6,10-11H,1-3,5,7-9H2/b22-6+.
What are the key properties of (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine?
(E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine has a molecular weight of 449.59 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloro-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethanimine is sourced from PubChem (CID 18429424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).