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

C21H29Cl4NO4 — CID 173216464

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 Name: 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
• PubChem CID: 173216464
• Molecular Formula: C21H29Cl4NO4
• Molecular Weight: 501.28 g/mol
• Exact Mass: 499.09
• IUPAC Name: 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-[(2-methylpropan-2-yl)oxy]ethanimidate
• SMILES: CC(=NOC(C)(C)C)OCCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: 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
• InChIKey: OGKKMRAWHGACQW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.28
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

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).