5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

C31H30F3N5O3 — CID 138585014

About 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole

5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (PubChem CID 138585014) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
• PubChem CID: 138585014
• Molecular Formula: C31H30F3N5O3
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
• SMILES: FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC12CCC(/C=C/c3cccc(-c4nn[nH]n4)c3)(CC1)CC2
• InChI: InChI=1S/C31H30F3N5O3/c32-31(33,34)41-25-7-2-1-6-23(25)26-24(27(42-37-26)21-8-9-21)19-40-30-15-12-29(13-16-30,14-17-30)11-10-20-4-3-5-22(18-20)28-35-38-39-36-28/h1-7,10-11,18,21H,8-9,12-17,19H2,(H,35,36,38,39)/b11-10+
• InChIKey: QYMHJEPSMXHZIG-ZHACJKMWSA-N
• XLogP: 7.62
• TPSA: 98.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole (CID 138585014) is 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is FC(F)(F)Oc1ccccc1-c1noc(C2CC2)c1COC12CCC(/C=C/c3cccc(-c4nn[nH]n4)c3)(CC1)CC2.

What is the InChIKey of 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?

The InChIKey is QYMHJEPSMXHZIG-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c32-31(33,34)41-25-7-2-1-6-23(25)26-24(27(42-37-26)21-8-9-21)19-40-30-15-12-29(13-16-30,14-17-30)11-10-20-4-3-5-22(18-20)28-35-38-39-36-28/h1-7,10-11,18,21H,8-9,12-17,19H2,(H,35,36,38,39)/b11-10+.

What are the key properties of 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole?

5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole has a molecular weight of 577.61 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-4-[[4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 138585014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).