N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine

C19H26BrCl2NO3 — CID 23379658

About N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine

N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine (PubChem CID 23379658) has the molecular formula C19H26BrCl2NO3 and a molecular weight of 467.23 g/mol. Its IUPAC name is N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
• PubChem CID: 23379658
• Molecular Formula: C19H26BrCl2NO3
• Molecular Weight: 467.23 g/mol
• Exact Mass: 465.05
• IUPAC Name: N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
• SMILES: CCc1c(Br)c(OCC=C(Cl)Cl)cc(C)c1OCCCCON=C(C)C
• InChI: InChI=1S/C19H26BrCl2NO3/c1-5-15-18(20)16(24-11-8-17(21)22)12-14(4)19(15)25-9-6-7-10-26-23-13(2)3/h8,12H,5-7,9-11H2,1-4H3
• InChIKey: WDHHNYUKKNBKSC-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.23
LogP ≤ 5	6.59
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-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine?

The IUPAC name of N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine (CID 23379658) is N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine.

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

The canonical SMILES for N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine is CCc1c(Br)c(OCC=C(Cl)Cl)cc(C)c1OCCCCON=C(C)C.

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

The InChIKey is WDHHNYUKKNBKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrCl2NO3/c1-5-15-18(20)16(24-11-8-17(21)22)12-14(4)19(15)25-9-6-7-10-26-23-13(2)3/h8,12H,5-7,9-11H2,1-4H3.

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

N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 467.23 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-bromo-4-(3,3-dichloroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 23379658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).