5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine

C17H17Cl6NO3 — CID 54031581

About 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine

5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine (PubChem CID 54031581) has the molecular formula C17H17Cl6NO3 and a molecular weight of 496.05 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine.

Molecular Properties

• Compound Name: 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
• PubChem CID: 54031581
• Molecular Formula: C17H17Cl6NO3
• Molecular Weight: 496.05 g/mol
• Exact Mass: 492.93
• IUPAC Name: 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
• SMILES: ClC(Cl)=CCON=CCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C17H17Cl6NO3/c18-13-10-12(25-8-4-15(20)21)11-14(19)17(13)26-7-3-1-2-6-24-27-9-5-16(22)23/h4-6,10-11H,1-3,7-9H2
• InChIKey: LFZBIDHXDYZNDF-UHFFFAOYSA-N
• XLogP: 7.56
• 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	496.05
LogP ≤ 5	7.56
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 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine?

The IUPAC name of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine (CID 54031581) is 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine.

What is the SMILES notation for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine?

The canonical SMILES for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine is ClC(Cl)=CCON=CCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.

What is the InChIKey of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine?

The InChIKey is LFZBIDHXDYZNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl6NO3/c18-13-10-12(25-8-4-15(20)21)11-14(19)17(13)26-7-3-1-2-6-24-27-9-5-16(22)23/h4-6,10-11H,1-3,7-9H2.

What are the key properties of 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine?

5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine has a molecular weight of 496.05 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine is sourced from PubChem (CID 54031581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).