4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C16H9F3N2O4 — CID 135924137

IUPAC4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H9F3N2O4/c17-16(18,19)10-4-1-8(2-5-10)14-20-13(21-25-14)11-7-9(15(23)24)3-6-12(11)22/h1-7,22H,(H,23,24)
InChIKeyYQZTXKXCEVCGFP-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.83
Rot. Bonds3

About 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid

4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 135924137) has the molecular formula C16H9F3N2O4 and a molecular weight of 350.25 g/mol. Its IUPAC name is 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID135924137
Molecular FormulaC16H9F3N2O4
Molecular Weight350.25 g/mol
Exact Mass350.05
IUPAC Name4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(O)c(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C16H9F3N2O4/c17-16(18,19)10-4-1-8(2-5-10)14-20-13(21-25-14)11-7-9(15(23)24)3-6-12(11)22/h1-7,22H,(H,23,24)
InChIKeyYQZTXKXCEVCGFP-UHFFFAOYSA-N
XLogP3.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;molecular hydrogen
CID 145498654
3-[5-(3,5-difluorophenyl)-1,2,4-oxadiazol-3-yl]-4-hydroxybenzoic acid
CID 135924122
2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057771
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
2-fluoro-4-[3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136961491
3-bromo-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 112571611
3-[5-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-hydroxybenzoic acid
CID 136501532
2-[[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]sulfonylamino]acetic acid
CID 142094910
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 79018068
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 135924137) is 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(O)c(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is YQZTXKXCEVCGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O4/c17-16(18,19)10-4-1-8(2-5-10)14-20-13(21-25-14)11-7-9(15(23)24)3-6-12(11)22/h1-7,22H,(H,23,24).
What are the key properties of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 350.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 135924137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).