1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

C23H20Cl2N2O3 — CID 159233798

About 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (PubChem CID 159233798) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
• PubChem CID: 159233798
• Molecular Formula: C23H20Cl2N2O3
• Molecular Weight: 443.33 g/mol
• Exact Mass: 442.09
• IUPAC Name: 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
• SMILES: O=C(COc1ccc(Cl)cc1)CC12CC(Nc3cc(-c4ccc(Cl)cc4)on3)(C1)C2
• InChI: InChI=1S/C23H20Cl2N2O3/c24-16-3-1-15(2-4-16)20-9-21(27-30-20)26-23-12-22(13-23,14-23)10-18(28)11-29-19-7-5-17(25)6-8-19/h1-9H,10-14H2,(H,26,27)
• InChIKey: KTFLDQQICGZZKK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The IUPAC name of 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (CID 159233798) is 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.

What is the SMILES notation for 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The canonical SMILES for 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is O=C(COc1ccc(Cl)cc1)CC12CC(Nc3cc(-c4ccc(Cl)cc4)on3)(C1)C2.

What is the InChIKey of 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The InChIKey is KTFLDQQICGZZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-16-3-1-15(2-4-16)20-9-21(27-30-20)26-23-12-22(13-23,14-23)10-18(28)11-29-19-7-5-17(25)6-8-19/h1-9H,10-14H2,(H,26,27).

What are the key properties of 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one has a molecular weight of 443.33 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenoxy)-3-[3-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is sourced from PubChem (CID 159233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).