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

C28H27Cl2FN2O5 — CID 138585054

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid (PubChem CID 138585054) has the molecular formula C28H27Cl2FN2O5 and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid
• PubChem CID: 138585054
• Molecular Formula: C28H27Cl2FN2O5
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.13
• IUPAC Name: 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid
• SMILES: O=C(O)c1cc(F)cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c1
• InChI: InChI=1S/C28H27Cl2FN2O5/c29-21-12-32-13-22(30)23(21)24-20(25(38-33-24)16-1-2-16)14-37-28-6-3-27(4-7-28,5-8-28)15-36-19-10-17(26(34)35)9-18(31)11-19/h9-13,16H,1-8,14-15H2,(H,34,35)
• InChIKey: VNVBDQOPTQKPNV-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid (CID 138585054) is 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid.

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

The canonical SMILES for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)c1.

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

The InChIKey is VNVBDQOPTQKPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2FN2O5/c29-21-12-32-13-22(30)23(21)24-20(25(38-33-24)16-1-2-16)14-37-28-6-3-27(4-7-28,5-8-28)15-36-19-10-17(26(34)35)9-18(31)11-19/h9-13,16H,1-8,14-15H2,(H,34,35).

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

3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid has a molecular weight of 561.44 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-fluorobenzoic acid is sourced from PubChem (CID 138585054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).