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

C20H27Cl4NO4 — CID 57014913

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

2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine (PubChem CID 57014913) has the molecular formula C20H27Cl4NO4 and a molecular weight of 487.25 g/mol. Its IUPAC name is 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine.

Molecular Properties

• Compound Name: 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine
• PubChem CID: 57014913
• Molecular Formula: C20H27Cl4NO4
• Molecular Weight: 487.25 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine
• SMILES: CCCCOC=CNOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C20H27Cl4NO4/c1-2-3-9-26-13-8-25-29-11-6-4-5-10-28-20-17(21)14-16(15-18(20)22)27-12-7-19(23)24/h7-8,13-15,25H,2-6,9-12H2,1H3
• InChIKey: PWSFBURKFLZIDV-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.25
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine?

The IUPAC name of 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine (CID 57014913) is 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine.

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

The canonical SMILES for 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine is CCCCOC=CNOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.

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

The InChIKey is PWSFBURKFLZIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl4NO4/c1-2-3-9-26-13-8-25-29-11-6-4-5-10-28-20-17(21)14-16(15-18(20)22)27-12-7-19(23)24/h7-8,13-15,25H,2-6,9-12H2,1H3.

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

2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine has a molecular weight of 487.25 g/mol, XLogP of 7.05, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]ethenamine is sourced from PubChem (CID 57014913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).