1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone

C20H17Cl3F3NO4 — CID 10217782

About 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone

1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone (PubChem CID 10217782) has the molecular formula C20H17Cl3F3NO4 and a molecular weight of 498.71 g/mol. Its IUPAC name is 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone
• PubChem CID: 10217782
• Molecular Formula: C20H17Cl3F3NO4
• Molecular Weight: 498.71 g/mol
• Exact Mass: 497.02
• IUPAC Name: 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone
• SMILES: CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C20H17Cl3F3NO4/c1-12(28)15-9-14(29-8-5-17(22)23)10-16(21)19(15)31-7-2-6-30-18-4-3-13(11-27-18)20(24,25)26/h3-5,9-11H,2,6-8H2,1H3
• InChIKey: VXJSJEZAEIKHQJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone?

The IUPAC name of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone (CID 10217782) is 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone.

What is the SMILES notation for 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone?

The canonical SMILES for 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone is CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCOc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone?

The InChIKey is VXJSJEZAEIKHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3NO4/c1-12(28)15-9-14(29-8-5-17(22)23)10-16(21)19(15)31-7-2-6-30-18-4-3-13(11-27-18)20(24,25)26/h3-5,9-11H,2,6-8H2,1H3.

What are the key properties of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone?

1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone has a molecular weight of 498.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propoxy]phenyl]ethanone is sourced from PubChem (CID 10217782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).