N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine

C19H25Cl4NO3 — CID 22963867

About N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine

N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963867) has the molecular formula C19H25Cl4NO3 and a molecular weight of 457.23 g/mol. Its IUPAC name is N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine
• PubChem CID: 22963867
• Molecular Formula: C19H25Cl4NO3
• Molecular Weight: 457.23 g/mol
• Exact Mass: 455.06
• IUPAC Name: N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine
• SMILES: CC(C)=NOCCCCCCOc1c(C)cc(OCC=C(Cl)Cl)c(Cl)c1Cl
• InChI: InChI=1S/C19H25Cl4NO3/c1-13(2)24-27-10-7-5-4-6-9-26-19-14(3)12-15(17(22)18(19)23)25-11-8-16(20)21/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: YWLURKOJPAXVNL-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.23
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine?

The IUPAC name of N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine (CID 22963867) is N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine.

What is the SMILES notation for N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine?

The canonical SMILES for N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine is CC(C)=NOCCCCCCOc1c(C)cc(OCC=C(Cl)Cl)c(Cl)c1Cl.

What is the InChIKey of N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine?

The InChIKey is YWLURKOJPAXVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl4NO3/c1-13(2)24-27-10-7-5-4-6-9-26-19-14(3)12-15(17(22)18(19)23)25-11-8-16(20)21/h8,12H,4-7,9-11H2,1-3H3.

What are the key properties of N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine?

N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine has a molecular weight of 457.23 g/mol, XLogP of 7.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2,3-dichloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).