N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine

C21H31BrClNO3 — CID 22963973

About N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine

N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine (PubChem CID 22963973) has the molecular formula C21H31BrClNO3 and a molecular weight of 460.84 g/mol. Its IUPAC name is N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
• PubChem CID: 22963973
• Molecular Formula: C21H31BrClNO3
• Molecular Weight: 460.84 g/mol
• Exact Mass: 459.12
• IUPAC Name: N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
• SMILES: CCc1cc(OC/C=C(\Cl)Br)cc(C)c1OCCCCCCON=C(C)C
• InChI: InChI=1S/C21H31BrClNO3/c1-5-18-15-19(25-13-10-20(22)23)14-17(4)21(18)26-11-8-6-7-9-12-27-24-16(2)3/h10,14-15H,5-9,11-13H2,1-4H3/b20-10-
• InChIKey: VTJQQYOBRCYFKC-JMIUGGIZSA-N
• XLogP: 6.76
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.84
LogP ≤ 5	6.76
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-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?

The IUPAC name of N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine (CID 22963973) is N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine.

What is the SMILES notation for N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?

The canonical SMILES for N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine is CCc1cc(OC/C=C(\Cl)Br)cc(C)c1OCCCCCCON=C(C)C.

What is the InChIKey of N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?

The InChIKey is VTJQQYOBRCYFKC-JMIUGGIZSA-N. The full InChI is InChI=1S/C21H31BrClNO3/c1-5-18-15-19(25-13-10-20(22)23)14-17(4)21(18)26-11-8-6-7-9-12-27-24-16(2)3/h10,14-15H,5-9,11-13H2,1-4H3/b20-10-.

What are the key properties of N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine?

N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine has a molecular weight of 460.84 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine is sourced from PubChem (CID 22963973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).