5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole

C22H24Cl2N2O2 — CID 138584573

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole (PubChem CID 138584573) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
• PubChem CID: 138584573
• Molecular Formula: C22H24Cl2N2O2
• Molecular Weight: 419.35 g/mol
• Exact Mass: 418.12
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole
• SMILES: C=CC12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2
• InChI: InChI=1S/C22H24Cl2N2O2/c1-2-21-5-8-22(9-6-21,10-7-21)27-13-15-19(26-28-20(15)14-3-4-14)18-16(23)11-25-12-17(18)24/h2,11-12,14H,1,3-10,13H2
• InChIKey: FTWHVEGNWSYDKL-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.35
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole (CID 138584573) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole is C=CC12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole?

The InChIKey is FTWHVEGNWSYDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-2-21-5-8-22(9-6-21,10-7-21)27-13-15-19(26-28-20(15)14-3-4-14)18-16(23)11-25-12-17(18)24/h2,11-12,14H,1,3-10,13H2.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole has a molecular weight of 419.35 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(4-ethenyl-1-bicyclo[2.2.2]octanyl)oxymethyl]-1,2-oxazole is sourced from PubChem (CID 138584573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).