N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine

C18H23Cl3FNO3 — CID 22963784

About N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine

N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine (PubChem CID 22963784) has the molecular formula C18H23Cl3FNO3 and a molecular weight of 426.74 g/mol. Its IUPAC name is N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine
• PubChem CID: 22963784
• Molecular Formula: C18H23Cl3FNO3
• Molecular Weight: 426.74 g/mol
• Exact Mass: 425.07
• IUPAC Name: N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine
• SMILES: CC(C)=NOCCCCCOc1c(C)cc(OCC=C(Cl)Cl)c(F)c1Cl
• InChI: InChI=1S/C18H23Cl3FNO3/c1-12(2)23-26-9-6-4-5-8-25-18-13(3)11-14(17(22)16(18)21)24-10-7-15(19)20/h7,11H,4-6,8-10H2,1-3H3
• InChIKey: XDEVZPJAQCOFCY-UHFFFAOYSA-N
• XLogP: 6.45
• 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	426.74
LogP ≤ 5	6.45
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-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine?

The IUPAC name of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine (CID 22963784) is N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine.

What is the SMILES notation for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine?

The canonical SMILES for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine is CC(C)=NOCCCCCOc1c(C)cc(OCC=C(Cl)Cl)c(F)c1Cl.

What is the InChIKey of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine?

The InChIKey is XDEVZPJAQCOFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3FNO3/c1-12(2)23-26-9-6-4-5-8-25-18-13(3)11-14(17(22)16(18)21)24-10-7-15(19)20/h7,11H,4-6,8-10H2,1-3H3.

What are the key properties of N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine?

N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine has a molecular weight of 426.74 g/mol, XLogP of 6.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-3-fluoro-6-methylphenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 22963784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).