2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine

C22H23Cl4NO4 — CID 54013461

About 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine

2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine (PubChem CID 54013461) has the molecular formula C22H23Cl4NO4 and a molecular weight of 507.24 g/mol. Its IUPAC name is 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine.

Molecular Properties

• Compound Name: 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine
• PubChem CID: 54013461
• Molecular Formula: C22H23Cl4NO4
• Molecular Weight: 507.24 g/mol
• Exact Mass: 505.04
• IUPAC Name: 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine
• SMILES: ClC(Cl)=CCOc1cc(Cl)c(OCCCCCOCC=NOc2ccccc2)c(Cl)c1
• InChI: InChI=1S/C22H23Cl4NO4/c23-19-15-18(29-13-9-21(25)26)16-20(24)22(19)30-12-6-2-5-11-28-14-10-27-31-17-7-3-1-4-8-17/h1,3-4,7-10,15-16H,2,5-6,11-14H2
• InChIKey: KTZHAHXDRKXFFF-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.24
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine?

The IUPAC name of 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine (CID 54013461) is 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine.

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

The canonical SMILES for 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine is ClC(Cl)=CCOc1cc(Cl)c(OCCCCCOCC=NOc2ccccc2)c(Cl)c1.

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

The InChIKey is KTZHAHXDRKXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl4NO4/c23-19-15-18(29-13-9-21(25)26)16-20(24)22(19)30-12-6-2-5-11-28-14-10-27-31-17-7-3-1-4-8-17/h1,3-4,7-10,15-16H,2,5-6,11-14H2.

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

2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine has a molecular weight of 507.24 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-N-phenoxyethanimine is sourced from PubChem (CID 54013461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).