1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine

C23H22Cl4F3NO3 — CID 54377813

About 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine (PubChem CID 54377813) has the molecular formula C23H22Cl4F3NO3 and a molecular weight of 559.24 g/mol. Its IUPAC name is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine.

Molecular Properties

• Compound Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
• PubChem CID: 54377813
• Molecular Formula: C23H22Cl4F3NO3
• Molecular Weight: 559.24 g/mol
• Exact Mass: 557.03
• IUPAC Name: 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine
• SMILES: CCCON=C(c1ccc(CCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C23H22Cl4F3NO3/c1-2-10-34-31-22(23(28,29)30)16-7-5-15(6-8-16)4-3-11-33-21-18(24)13-17(14-19(21)25)32-12-9-20(26)27/h5-9,13-14H,2-4,10-12H2,1H3
• InChIKey: UXUDIARNGSQEDC-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.24
LogP ≤ 5	8.40
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 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?

The IUPAC name of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine (CID 54377813) is 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine.

What is the SMILES notation for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?

The canonical SMILES for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine is CCCON=C(c1ccc(CCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1)C(F)(F)F.

What is the InChIKey of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?

The InChIKey is UXUDIARNGSQEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl4F3NO3/c1-2-10-34-31-22(23(28,29)30)16-7-5-15(6-8-16)4-3-11-33-21-18(24)13-17(14-19(21)25)32-12-9-20(26)27/h5-9,13-14H,2-4,10-12H2,1H3.

What are the key properties of 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine?

1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine has a molecular weight of 559.24 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]phenyl]-2,2,2-trifluoro-N-propoxyethanimine is sourced from PubChem (CID 54377813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).