5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate

C18H20Cl7NO4 — CID 173216392

IUPAC5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate
SMILESCC(=NOCC(Cl)(Cl)Cl)OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)27-6-3-2-4-7-29-17-14(19)9-13(10-15(17)20)28-8-5-16(21)22/h5,9-10H,2-4,6-8,11H2,1H3
InChIKeyZWQZKPOQWJVIKF-UHFFFAOYSA-N
MW562.53 g/mol
LogP7.98
Rot. Bonds12

About 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate

5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate (PubChem CID 173216392) has the molecular formula C18H20Cl7NO4 and a molecular weight of 562.53 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate
PubChem CID173216392
Molecular FormulaC18H20Cl7NO4
Molecular Weight562.53 g/mol
Exact Mass558.92
IUPAC Name5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate
SMILESCC(=NOCC(Cl)(Cl)Cl)OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)27-6-3-2-4-7-29-17-14(19)9-13(10-15(17)20)28-8-5-16(21)22/h5,9-10H,2-4,6-8,11H2,1H3
InChIKeyZWQZKPOQWJVIKF-UHFFFAOYSA-N
XLogP7.98
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate?
The IUPAC name of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate (CID 173216392) is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate?
The canonical SMILES for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate is CC(=NOCC(Cl)(Cl)Cl)OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate?
The InChIKey is ZWQZKPOQWJVIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl7NO4/c1-12(26-30-11-18(23,24)25)27-6-3-2-4-7-29-17-14(19)9-13(10-15(17)20)28-8-5-16(21)22/h5,9-10H,2-4,6-8,11H2,1H3.
What are the key properties of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate?
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate has a molecular weight of 562.53 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentyl N-(2,2,2-trichloroethoxy)ethanimidate is sourced from PubChem (CID 173216392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).