4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate

C20H27Cl4NO4 — CID 173287655

IUPAC4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate
SMILESCC(=NOCC(C)C)OCCCC(C)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H27Cl4NO4/c1-13(2)12-28-25-15(4)26-8-5-6-14(3)29-20-17(21)10-16(11-18(20)22)27-9-7-19(23)24/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3
InChIKeyIQKGQTOJTXKVTJ-UHFFFAOYSA-N
MW487.25 g/mol
LogP7.26
Rot. Bonds12

About 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate

4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate (PubChem CID 173287655) has the molecular formula C20H27Cl4NO4 and a molecular weight of 487.25 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate
PubChem CID173287655
Molecular FormulaC20H27Cl4NO4
Molecular Weight487.25 g/mol
Exact Mass485.07
IUPAC Name4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate
SMILESCC(=NOCC(C)C)OCCCC(C)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H27Cl4NO4/c1-13(2)12-28-25-15(4)26-8-5-6-14(3)29-20-17(21)10-16(11-18(20)22)27-9-7-19(23)24/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3
InChIKeyIQKGQTOJTXKVTJ-UHFFFAOYSA-N
XLogP7.26
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.25
LogP ≤ 57.26
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 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate?
The IUPAC name of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate (CID 173287655) is 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate.
What is the SMILES notation for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate?
The canonical SMILES for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate is CC(=NOCC(C)C)OCCCC(C)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate?
The InChIKey is IQKGQTOJTXKVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl4NO4/c1-13(2)12-28-25-15(4)26-8-5-6-14(3)29-20-17(21)10-16(11-18(20)22)27-9-7-19(23)24/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3.
What are the key properties of 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate?
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate has a molecular weight of 487.25 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2-methylpropoxy)ethanimidate is sourced from PubChem (CID 173287655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).