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

C18H23Cl4NO3 — CID 18429969

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

(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine (PubChem CID 18429969) has the molecular formula C18H23Cl4NO3 and a molecular weight of 443.20 g/mol. Its IUPAC name is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine.

Molecular Properties

• Compound Name: (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
• PubChem CID: 18429969
• Molecular Formula: C18H23Cl4NO3
• Molecular Weight: 443.20 g/mol
• Exact Mass: 441.04
• IUPAC Name: (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
• SMILES: CCC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
• InChI: InChI=1S/C18H23Cl4NO3/c1-2-3-8-23-26-10-6-4-5-9-25-18-15(19)12-14(13-16(18)20)24-11-7-17(21)22/h7-8,12-13H,2-6,9-11H2,1H3/b23-8+
• InChIKey: WHTFTMFDCZEQGR-LIMNOBDPSA-N
• XLogP: 7.04
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.20
LogP ≤ 5	7.04
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 (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine?

The IUPAC name of (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine (CID 18429969) is (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine.

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

The canonical SMILES for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine is CCC/C=N/OCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.

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

The InChIKey is WHTFTMFDCZEQGR-LIMNOBDPSA-N. The full InChI is InChI=1S/C18H23Cl4NO3/c1-2-3-8-23-26-10-6-4-5-9-25-18-15(19)12-14(13-16(18)20)24-11-7-17(21)22/h7-8,12-13H,2-6,9-11H2,1H3/b23-8+.

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

(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine has a molecular weight of 443.20 g/mol, XLogP of 7.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine is sourced from PubChem (CID 18429969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).