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

C23H25Cl4NO4 — CID 22963742

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

N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine (PubChem CID 22963742) has the molecular formula C23H25Cl4NO4 and a molecular weight of 521.27 g/mol. Its IUPAC name is N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
• PubChem CID: 22963742
• Molecular Formula: C23H25Cl4NO4
• Molecular Weight: 521.27 g/mol
• Exact Mass: 519.05
• IUPAC Name: N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine
• SMILES: CC(C)=NOc1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
• InChI: InChI=1S/C23H25Cl4NO4/c1-16(2)28-32-18-8-6-17(7-9-18)29-11-4-3-5-12-31-23-20(24)14-19(15-21(23)25)30-13-10-22(26)27/h6-10,14-15H,3-5,11-13H2,1-2H3
• InChIKey: VKYSFQXLGRUTJY-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 49.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	8.09
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 N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine?

The IUPAC name of N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine (CID 22963742) is N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine.

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

The canonical SMILES for N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine is CC(C)=NOc1ccc(OCCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.

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

The InChIKey is VKYSFQXLGRUTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl4NO4/c1-16(2)28-32-18-8-6-17(7-9-18)29-11-4-3-5-12-31-23-20(24)14-19(15-21(23)25)30-13-10-22(26)27/h6-10,14-15H,3-5,11-13H2,1-2H3.

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

N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine has a molecular weight of 521.27 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]phenoxy]propan-2-imine is sourced from PubChem (CID 22963742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).