2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine

C20H19Cl3F3NO3 — CID 16719182

About 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine

2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine (PubChem CID 16719182) has the molecular formula C20H19Cl3F3NO3 and a molecular weight of 484.73 g/mol. Its IUPAC name is 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
• PubChem CID: 16719182
• Molecular Formula: C20H19Cl3F3NO3
• Molecular Weight: 484.73 g/mol
• Exact Mass: 483.04
• IUPAC Name: 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine
• SMILES: FC(F)(F)c1ccnc(OCCCCCOc2cc(Cl)cc(OCC=C(Cl)Cl)c2)c1
• InChI: InChI=1S/C20H19Cl3F3NO3/c21-15-11-16(13-17(12-15)29-9-5-18(22)23)28-7-2-1-3-8-30-19-10-14(4-6-27-19)20(24,25)26/h4-6,10-13H,1-3,7-9H2
• InChIKey: CYYSRYNHJBHSJE-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?

The IUPAC name of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine (CID 16719182) is 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(OCCCCCOc2cc(Cl)cc(OCC=C(Cl)Cl)c2)c1.

What is the InChIKey of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?

The InChIKey is CYYSRYNHJBHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3F3NO3/c21-15-11-16(13-17(12-15)29-9-5-18(22)23)28-7-2-1-3-8-30-19-10-14(4-6-27-19)20(24,25)26/h4-6,10-13H,1-3,7-9H2.

What are the key properties of 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine?

2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 484.73 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-chloro-5-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 16719182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).