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

C19H26Cl2FNO3 — CID 22963700

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

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine (PubChem CID 22963700) has the molecular formula C19H26Cl2FNO3 and a molecular weight of 406.33 g/mol. Its IUPAC name is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine
• PubChem CID: 22963700
• Molecular Formula: C19H26Cl2FNO3
• Molecular Weight: 406.33 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine
• SMILES: CCc1c(F)c(OCC=C(Cl)Cl)cc(C)c1OCCCCON=C(C)C
• InChI: InChI=1S/C19H26Cl2FNO3/c1-5-15-18(22)16(24-11-8-17(20)21)12-14(4)19(15)25-9-6-7-10-26-23-13(2)3/h8,12H,5-7,9-11H2,1-4H3
• InChIKey: JJSWDAGIKAHHEM-UHFFFAOYSA-N
• XLogP: 5.97
• 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	406.33
LogP ≤ 5	5.97
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-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine?

The IUPAC name of N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine (CID 22963700) is N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine.

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

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

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

The InChIKey is JJSWDAGIKAHHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2FNO3/c1-5-15-18(22)16(24-11-8-17(20)21)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-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine?

N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine has a molecular weight of 406.33 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-ethyl-3-fluoro-6-methylphenoxy]butoxy]propan-2-imine is sourced from PubChem (CID 22963700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).