2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid

C24H24F3NO4 — CID 175987568

IUPAC2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CC1)CC2C=Cc1c(-c2ccccc2OC(F)(F)F)noc1C1CC1
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)31-19-4-2-1-3-17(19)20-18(21(32-28-20)15-5-6-15)8-7-16-13-14-9-11-23(16,12-10-14)22(29)30/h1-4,7-8,14-16H,5-6,9-13H2,(H,29,30)
InChIKeyGGAGLBUMRXGJDE-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.41
Rot. Bonds6

About 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid

2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 175987568) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID175987568
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CC1)CC2C=Cc1c(-c2ccccc2OC(F)(F)F)noc1C1CC1
InChIInChI=1S/C24H24F3NO4/c25-24(26,27)31-19-4-2-1-3-17(19)20-18(21(32-28-20)15-5-6-15)8-7-16-13-14-9-11-23(16,12-10-14)22(29)30/h1-4,7-8,14-16H,5-6,9-13H2,(H,29,30)
InChIKeyGGAGLBUMRXGJDE-UHFFFAOYSA-N
XLogP6.41
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 138584536
[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methanol
CID 138585053
2-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-oxabicyclo[2.2.2]octan-1-yl]-1,3-thiazole-4-carboxylic acid
CID 138601960
1-[4-[(5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]phenyl]cyclopropane-1-carboxylic acid
CID 118422130
6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]pyridazine-3-carboxylic acid
CID 138591615
6-[2-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-4-propan-2-yloxyquinoline-2-carboxylic acid
CID 142581912
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
1-[4-[5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-2-ethyl-3-methylpyrrolidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123322682
6-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-5-fluoropyridine-3-carboxylic acid
CID 138591741
4-(3-azabicyclo[3.1.1]heptan-6-yloxymethyl)-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 155401450
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
4-[[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl]oxymethyl]-5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 146540960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 175987568) is 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CC1)CC2C=Cc1c(-c2ccccc2OC(F)(F)F)noc1C1CC1.
What is the InChIKey of 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is GGAGLBUMRXGJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c25-24(26,27)31-19-4-2-1-3-17(19)20-18(21(32-28-20)15-5-6-15)8-7-16-13-14-9-11-23(16,12-10-14)22(29)30/h1-4,7-8,14-16H,5-6,9-13H2,(H,29,30).
What are the key properties of 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid?
2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethenyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 175987568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).