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

C21H29Cl4NO4 — CID 173216464

IUPAC6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
SMILESCC(=NOC(C)(C)C)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C21H29Cl4NO4/c1-15(26-30-21(2,3)4)27-10-7-5-6-8-11-29-20-17(22)13-16(14-18(20)23)28-12-9-19(24)25/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyOGKKMRAWHGACQW-UHFFFAOYSA-N
MW501.28 g/mol
LogP7.80
Rot. Bonds12

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

6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate (PubChem CID 173216464) has the molecular formula C21H29Cl4NO4 and a molecular weight of 501.28 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate.

Molecular Properties

Compound Name6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
PubChem CID173216464
Molecular FormulaC21H29Cl4NO4
Molecular Weight501.28 g/mol
Exact Mass499.09
IUPAC Name6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
SMILESCC(=NOC(C)(C)C)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C21H29Cl4NO4/c1-15(26-30-21(2,3)4)27-10-7-5-6-8-11-29-20-17(22)13-16(14-18(20)23)28-12-9-19(24)25/h9,13-14H,5-8,10-12H2,1-4H3
InChIKeyOGKKMRAWHGACQW-UHFFFAOYSA-N
XLogP7.80
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.28
LogP ≤ 57.80
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-[(2-methylpropan-2-yl)oxy]ethanimidate?
The IUPAC name of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate (CID 173216464) is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate.
What is the SMILES notation for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?
The canonical SMILES for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate is CC(=NOC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]ethanimidate?
The InChIKey is OGKKMRAWHGACQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29Cl4NO4/c1-15(26-30-21(2,3)4)27-10-7-5-6-8-11-29-20-17(22)13-16(14-18(20)23)28-12-9-19(24)25/h9,13-14H,5-8,10-12H2,1-4H3.
What are the key properties of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate?
6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate has a molecular weight of 501.28 g/mol, XLogP of 7.80, 12 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-[(2-methylpropan-2-yl)oxy]ethanimidate is sourced from PubChem (CID 173216464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).