3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate

C20H25Cl4NO4 — CID 173216311

IUPAC3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCOC(C)=NOCC=C(Cl)Cl
InChIInChI=1S/C20H25Cl4NO4/c1-4-16-13-17(27-10-6-18(21)22)12-14(2)20(16)28-9-5-8-26-15(3)25-29-11-7-19(23)24/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyRWGKKJSOEGPIGN-UHFFFAOYSA-N
MW485.24 g/mol
LogP6.71
Rot. Bonds12

About 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate

3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate (PubChem CID 173216311) has the molecular formula C20H25Cl4NO4 and a molecular weight of 485.24 g/mol. Its IUPAC name is 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate.

Molecular Properties

Compound Name3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
PubChem CID173216311
Molecular FormulaC20H25Cl4NO4
Molecular Weight485.24 g/mol
Exact Mass483.05
IUPAC Name3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
SMILESCCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCOC(C)=NOCC=C(Cl)Cl
InChIInChI=1S/C20H25Cl4NO4/c1-4-16-13-17(27-10-6-18(21)22)12-14(2)20(16)28-9-5-8-26-15(3)25-29-11-7-19(23)24/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyRWGKKJSOEGPIGN-UHFFFAOYSA-N
XLogP6.71
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.24
LogP ≤ 56.71
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': 'imine_2', '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 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The IUPAC name of 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate (CID 173216311) is 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate.
What is the SMILES notation for 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The canonical SMILES for 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate is CCc1cc(OCC=C(Cl)Cl)cc(C)c1OCCCOC(C)=NOCC=C(Cl)Cl.
What is the InChIKey of 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The InChIKey is RWGKKJSOEGPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl4NO4/c1-4-16-13-17(27-10-6-18(21)22)12-14(2)20(16)28-9-5-8-26-15(3)25-29-11-7-19(23)24/h6-7,12-13H,4-5,8-11H2,1-3H3.
What are the key properties of 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate has a molecular weight of 485.24 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]propyl N-(3,3-dichloroprop-2-enoxy)ethanimidate is sourced from PubChem (CID 173216311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).