5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid

C12H8F3NO4 — CID 117463208

IUPAC5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-5-8(11(17)18)16-20-10/h2-5H,1H3,(H,17,18)
InChIKeyITLDKWMEQXJHQD-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.07
Rot. Bonds3

About 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 117463208) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID117463208
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Name5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)no2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-5-8(11(17)18)16-20-10/h2-5H,1H3,(H,17,18)
InChIKeyITLDKWMEQXJHQD-UHFFFAOYSA-N
XLogP3.07
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-methoxy-5-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 82631175
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 82130829
5-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]-1,2-oxazole-3-carboxylic acid
CID 117489524
3-hydroxy-4-[4-methoxy-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228622
5-(5-tert-butyl-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 93189808
5-[3-(1,1-difluoroethyl)-4-methoxyphenyl]-1,2-oxazol-3-amine
CID 117388329
5-(3-fluoro-6-methoxy-2-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117380434
5-(3,5-difluoro-4-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117390409
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
2-chloro-5-[4-methoxy-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224514
5-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117411985

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 117463208) is 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is COc1ccc(-c2cc(C(=O)O)no2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ITLDKWMEQXJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-19-9-3-2-6(4-7(9)12(13,14)15)10-5-8(11(17)18)16-20-10/h2-5H,1H3,(H,17,18).
What are the key properties of 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 287.19 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117463208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).