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

C20H23Cl6NO4 — CID 173216267

IUPAC6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
SMILESCC(=NOCC=C(Cl)Cl)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H23Cl6NO4/c1-14(27-31-11-7-19(25)26)28-8-4-2-3-5-9-30-20-16(21)12-15(13-17(20)22)29-10-6-18(23)24/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyFDULSFRCUMARPC-UHFFFAOYSA-N
MW554.13 g/mol
LogP8.32
Rot. Bonds14

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

6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate (PubChem CID 173216267) has the molecular formula C20H23Cl6NO4 and a molecular weight of 554.13 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
PubChem CID173216267
Molecular FormulaC20H23Cl6NO4
Molecular Weight554.13 g/mol
Exact Mass550.98
IUPAC Name6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
SMILESCC(=NOCC=C(Cl)Cl)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H23Cl6NO4/c1-14(27-31-11-7-19(25)26)28-8-4-2-3-5-9-30-20-16(21)12-15(13-17(20)22)29-10-6-18(23)24/h6-7,12-13H,2-5,8-11H2,1H3
InChIKeyFDULSFRCUMARPC-UHFFFAOYSA-N
XLogP8.32
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.13
LogP ≤ 58.32
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 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The IUPAC name of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate (CID 173216267) is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate.
What is the SMILES notation for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The canonical SMILES for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate is CC(=NOCC=C(Cl)Cl)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
The InChIKey is FDULSFRCUMARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl6NO4/c1-14(27-31-11-7-19(25)26)28-8-4-2-3-5-9-30-20-16(21)12-15(13-17(20)22)29-10-6-18(23)24/h6-7,12-13H,2-5,8-11H2,1H3.
What are the key properties of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate?
6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate has a molecular weight of 554.13 g/mol, XLogP of 8.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate is sourced from PubChem (CID 173216267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).