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

C19H23Cl4NO4 — CID 173216474

IUPACethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate
SMILESCCOC(COc1c(C)cc(OCC=C(Cl)Cl)cc1CC)=NOCC=C(Cl)Cl
InChIInChI=1S/C19H23Cl4NO4/c1-4-14-11-15(26-8-6-16(20)21)10-13(3)19(14)27-12-18(25-5-2)24-28-9-7-17(22)23/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyLFFHWINVAPGUKW-UHFFFAOYSA-N
MW471.21 g/mol
LogP6.32
Rot. Bonds11

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

ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate (PubChem CID 173216474) has the molecular formula C19H23Cl4NO4 and a molecular weight of 471.21 g/mol. Its IUPAC name is ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate.

Molecular Properties

Compound Nameethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate
PubChem CID173216474
Molecular FormulaC19H23Cl4NO4
Molecular Weight471.21 g/mol
Exact Mass469.04
IUPAC Nameethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate
SMILESCCOC(COc1c(C)cc(OCC=C(Cl)Cl)cc1CC)=NOCC=C(Cl)Cl
InChIInChI=1S/C19H23Cl4NO4/c1-4-14-11-15(26-8-6-16(20)21)10-13(3)19(14)27-12-18(25-5-2)24-28-9-7-17(22)23/h6-7,10-11H,4-5,8-9,12H2,1-3H3
InChIKeyLFFHWINVAPGUKW-UHFFFAOYSA-N
XLogP6.32
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 56.32
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 ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate?
The IUPAC name of ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate (CID 173216474) is ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate.
What is the SMILES notation for ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate?
The canonical SMILES for ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate is CCOC(COc1c(C)cc(OCC=C(Cl)Cl)cc1CC)=NOCC=C(Cl)Cl.
What is the InChIKey of ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate?
The InChIKey is LFFHWINVAPGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl4NO4/c1-4-14-11-15(26-8-6-16(20)21)10-13(3)19(14)27-12-18(25-5-2)24-28-9-7-17(22)23/h6-7,10-11H,4-5,8-9,12H2,1-3H3.
What are the key properties of ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate?
ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate has a molecular weight of 471.21 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,3-dichloroprop-2-enoxy)-2-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]ethanimidate is sourced from PubChem (CID 173216474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).