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

C17H18Cl7NO3 — CID 54178308

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

6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine (PubChem CID 54178308) has the molecular formula C17H18Cl7NO3 and a molecular weight of 532.51 g/mol. Its IUPAC name is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine.

Molecular Properties

• Compound Name: 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine
• PubChem CID: 54178308
• Molecular Formula: C17H18Cl7NO3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 528.91
• IUPAC Name: 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine
• SMILES: ClC(Cl)=CCOc1cc(Cl)c(OCCCCCC=NOCC(Cl)(Cl)Cl)c(Cl)c1
• InChI: InChI=1S/C17H18Cl7NO3/c18-13-9-12(26-8-5-15(20)21)10-14(19)16(13)27-7-4-2-1-3-6-25-28-11-17(22,23)24/h5-6,9-10H,1-4,7-8,11H2
• InChIKey: OZZPREHUWBCECZ-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	8.00
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': 'alkyl_halide', '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 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine?

The IUPAC name of 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine (CID 54178308) is 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine.

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

The canonical SMILES for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine is ClC(Cl)=CCOc1cc(Cl)c(OCCCCCC=NOCC(Cl)(Cl)Cl)c(Cl)c1.

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

The InChIKey is OZZPREHUWBCECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl7NO3/c18-13-9-12(26-8-5-15(20)21)10-14(19)16(13)27-7-4-2-1-3-6-25-28-11-17(22,23)24/h5-6,9-10H,1-4,7-8,11H2.

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

6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine has a molecular weight of 532.51 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(2,2,2-trichloroethoxy)hexan-1-imine is sourced from PubChem (CID 54178308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).