3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole

C22H18Cl2F6N2O3 — CID 58878873

About 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole

3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58878873) has the molecular formula C22H18Cl2F6N2O3 and a molecular weight of 543.29 g/mol. Its IUPAC name is 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole
• PubChem CID: 58878873
• Molecular Formula: C22H18Cl2F6N2O3
• Molecular Weight: 543.29 g/mol
• Exact Mass: 542.06
• IUPAC Name: 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole
• SMILES: FC(F)(F)c1ccc(OCCCC2CC(c3cc(OCC=C(Cl)Cl)cc(C(F)(F)F)c3)=NO2)nc1
• InChI: InChI=1S/C22H18Cl2F6N2O3/c23-19(24)5-7-33-17-9-13(8-15(10-17)22(28,29)30)18-11-16(35-32-18)2-1-6-34-20-4-3-14(12-31-20)21(25,26)27/h3-5,8-10,12,16H,1-2,6-7,11H2
• InChIKey: RFXSWBKIAXSSTJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 52.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.29
LogP ≤ 5	7.17
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 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole?

The IUPAC name of 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole (CID 58878873) is 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole.

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

The canonical SMILES for 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole is FC(F)(F)c1ccc(OCCCC2CC(c3cc(OCC=C(Cl)Cl)cc(C(F)(F)F)c3)=NO2)nc1.

What is the InChIKey of 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole?

The InChIKey is RFXSWBKIAXSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F6N2O3/c23-19(24)5-7-33-17-9-13(8-15(10-17)22(28,29)30)18-11-16(35-32-18)2-1-6-34-20-4-3-14(12-31-20)21(25,26)27/h3-5,8-10,12,16H,1-2,6-7,11H2.

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

3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 543.29 g/mol, XLogP of 7.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3,3-dichloroprop-2-enoxy)-5-(trifluoromethyl)phenyl]-5-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58878873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).