3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid

C31H30F3NO6 — CID 138584480

About 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid

3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid (PubChem CID 138584480) has the molecular formula C31H30F3NO6 and a molecular weight of 569.58 g/mol. Its IUPAC name is 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid
• PubChem CID: 138584480
• Molecular Formula: C31H30F3NO6
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.20
• IUPAC Name: 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid
• SMILES: O=C(O)c1cccc(C=CC23CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)(CC2)CO3)c1
• InChI: InChI=1S/C31H30F3NO6/c32-31(33,34)40-25-7-2-1-6-23(25)26-24(27(41-35-26)21-8-9-21)17-38-18-29-12-14-30(15-13-29,39-19-29)11-10-20-4-3-5-22(16-20)28(36)37/h1-7,10-11,16,21H,8-9,12-15,17-19H2,(H,36,37)
• InChIKey: LTCWVJLNFQOLIZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid?

The IUPAC name of 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid (CID 138584480) is 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid.

What is the SMILES notation for 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid?

The canonical SMILES for 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid is O=C(O)c1cccc(C=CC23CCC(COCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)(CC2)CO3)c1.

What is the InChIKey of 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid?

The InChIKey is LTCWVJLNFQOLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO6/c32-31(33,34)40-25-7-2-1-6-23(25)26-24(27(41-35-26)21-8-9-21)17-38-18-29-12-14-30(15-13-29,39-19-29)11-10-20-4-3-5-22(16-20)28(36)37/h1-7,10-11,16,21H,8-9,12-15,17-19H2,(H,36,37).

What are the key properties of 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid?

3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid has a molecular weight of 569.58 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethenyl]benzoic acid is sourced from PubChem (CID 138584480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).