2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone

C22H23Cl3N2O3 — CID 138584936

About 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone

2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 138584936) has the molecular formula C22H23Cl3N2O3 and a molecular weight of 469.80 g/mol. Its IUPAC name is 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
• PubChem CID: 138584936
• Molecular Formula: C22H23Cl3N2O3
• Molecular Weight: 469.80 g/mol
• Exact Mass: 468.08
• IUPAC Name: 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone
• SMILES: O=C(CCl)C12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2
• InChI: InChI=1S/C22H23Cl3N2O3/c23-9-17(28)21-3-6-22(7-4-21,8-5-21)29-12-14-19(27-30-20(14)13-1-2-13)18-15(24)10-26-11-16(18)25/h10-11,13H,1-9,12H2
• InChIKey: DXQMXULOAPQARV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 65.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone?

The IUPAC name of 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone (CID 138584936) is 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone.

What is the SMILES notation for 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone?

The canonical SMILES for 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone is O=C(CCl)C12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2.

What is the InChIKey of 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone?

The InChIKey is DXQMXULOAPQARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O3/c23-9-17(28)21-3-6-22(7-4-21,8-5-21)29-12-14-19(27-30-20(14)13-1-2-13)18-15(24)10-26-11-16(18)25/h10-11,13H,1-9,12H2.

What are the key properties of 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone?

2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 469.80 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 138584936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).