(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine

C21H27Cl4NO4 — CID 18429756

IUPAC(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCOC/C=N/OCC=C(Cl)Cl
InChIInChI=1S/C21H27Cl4NO4/c1-3-16-14-18(28-11-6-19(22)23)15-17(4-2)21(16)29-10-5-9-27-13-8-26-30-12-7-20(24)25/h6-8,14-15H,3-5,9-13H2,1-2H3/b26-8+
InChIKeyGFJPRVRYZONENO-MWRNPHMMSA-N
MW499.26 g/mol
LogP6.62
Rot. Bonds15

About (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine

(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine (PubChem CID 18429756) has the molecular formula C21H27Cl4NO4 and a molecular weight of 499.26 g/mol. Its IUPAC name is (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine.

Molecular Properties

Compound Name(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine
PubChem CID18429756
Molecular FormulaC21H27Cl4NO4
Molecular Weight499.26 g/mol
Exact Mass497.07
IUPAC Name(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine
SMILESCCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCOC/C=N/OCC=C(Cl)Cl
InChIInChI=1S/C21H27Cl4NO4/c1-3-16-14-18(28-11-6-19(22)23)15-17(4-2)21(16)29-10-5-9-27-13-8-26-30-12-7-20(24)25/h6-8,14-15H,3-5,9-13H2,1-2H3/b26-8+
InChIKeyGFJPRVRYZONENO-MWRNPHMMSA-N
XLogP6.62
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.26
LogP ≤ 56.62
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 (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine?
The IUPAC name of (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine (CID 18429756) is (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine.
What is the SMILES notation for (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine?
The canonical SMILES for (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine is CCc1cc(OCC=C(Cl)Cl)cc(CC)c1OCCCOC/C=N/OCC=C(Cl)Cl.
What is the InChIKey of (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine?
The InChIKey is GFJPRVRYZONENO-MWRNPHMMSA-N. The full InChI is InChI=1S/C21H27Cl4NO4/c1-3-16-14-18(28-11-6-19(22)23)15-17(4-2)21(16)29-10-5-9-27-13-8-26-30-12-7-20(24)25/h6-8,14-15H,3-5,9-13H2,1-2H3/b26-8+.
What are the key properties of (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine?
(E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine has a molecular weight of 499.26 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propoxy]ethanimine is sourced from PubChem (CID 18429756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).