2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine

C20H23Cl6NO4 — CID 54117466

IUPAC2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine
SMILESClC(Cl)=CCON=CCOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H23Cl6NO4/c21-16-13-15(29-10-5-18(23)24)14-17(22)20(16)30-9-4-2-1-3-8-28-12-7-27-31-11-6-19(25)26/h5-7,13-14H,1-4,8-12H2
InChIKeyNLILFUXKNDVOCG-UHFFFAOYSA-N
MW554.13 g/mol
LogP7.97
Rot. Bonds16

About 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine

2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine (PubChem CID 54117466) has the molecular formula C20H23Cl6NO4 and a molecular weight of 554.13 g/mol. Its IUPAC name is 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine.

Molecular Properties

Compound Name2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine
PubChem CID54117466
Molecular FormulaC20H23Cl6NO4
Molecular Weight554.13 g/mol
Exact Mass550.98
IUPAC Name2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine
SMILESClC(Cl)=CCON=CCOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H23Cl6NO4/c21-16-13-15(29-10-5-18(23)24)14-17(22)20(16)30-9-4-2-1-3-8-28-12-7-27-31-11-6-19(25)26/h5-7,13-14H,1-4,8-12H2
InChIKeyNLILFUXKNDVOCG-UHFFFAOYSA-N
XLogP7.97
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.13
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine?
The IUPAC name of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine (CID 54117466) is 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine.
What is the SMILES notation for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine?
The canonical SMILES for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine is ClC(Cl)=CCON=CCOCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine?
The InChIKey is NLILFUXKNDVOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl6NO4/c21-16-13-15(29-10-5-18(23)24)14-17(22)20(16)30-9-4-2-1-3-8-28-12-7-27-31-11-6-19(25)26/h5-7,13-14H,1-4,8-12H2.
What are the key properties of 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine?
2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine has a molecular weight of 554.13 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)ethanimine is sourced from PubChem (CID 54117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).