1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone

C21H19Cl3F3NO4 — CID 22318626

About 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone

1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone (PubChem CID 22318626) has the molecular formula C21H19Cl3F3NO4 and a molecular weight of 512.74 g/mol. Its IUPAC name is 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone
• PubChem CID: 22318626
• Molecular Formula: C21H19Cl3F3NO4
• Molecular Weight: 512.74 g/mol
• Exact Mass: 511.03
• IUPAC Name: 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone
• SMILES: CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H19Cl3F3NO4/c1-13(29)16-10-15(30-9-6-18(23)24)11-17(22)20(16)32-8-3-2-7-31-19-5-4-14(12-28-19)21(25,26)27/h4-6,10-12H,2-3,7-9H2,1H3
• InChIKey: FWWCNHFEXXYPGV-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	6.89
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-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone?

The IUPAC name of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone (CID 22318626) is 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone.

What is the SMILES notation for 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone?

The canonical SMILES for 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone is CC(=O)c1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCOc1ccc(C(F)(F)F)cn1.

What is the InChIKey of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone?

The InChIKey is FWWCNHFEXXYPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F3NO4/c1-13(29)16-10-15(30-9-6-18(23)24)11-17(22)20(16)32-8-3-2-7-31-19-5-4-14(12-28-19)21(25,26)27/h4-6,10-12H,2-3,7-9H2,1H3.

What are the key properties of 1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone?

1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone has a molecular weight of 512.74 g/mol, XLogP of 6.89, 11 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-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenyl]ethanone is sourced from PubChem (CID 22318626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).