3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid

C17H9ClF3NO3 — CID 155491026

IUPAC3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1
InChIInChI=1S/C17H9ClF3NO3/c18-11-8-4-7-10(17(19,20)21)12(11)14-13(16(23)24)15(25-22-14)9-5-2-1-3-6-9/h1-8H,(H,23,24)
InChIKeyJCFDKQYRWFJDNW-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.38
Rot. Bonds3

About 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid

3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 155491026) has the molecular formula C17H9ClF3NO3 and a molecular weight of 367.71 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID155491026
Molecular FormulaC17H9ClF3NO3
Molecular Weight367.71 g/mol
Exact Mass367.02
IUPAC Name3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1
InChIInChI=1S/C17H9ClF3NO3/c18-11-8-4-7-10(17(19,20)21)12(11)14-13(16(23)24)15(25-22-14)9-5-2-1-3-6-9/h1-8H,(H,23,24)
InChIKeyJCFDKQYRWFJDNW-UHFFFAOYSA-N
XLogP5.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 163760770
5-bromo-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 130311618
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
3-chloro-5-(3-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 82387243
2-amino-4-[2-chloro-6-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405253
3-(2-chlorophenyl)-4,5-diphenyl-1,2-oxazole
CID 67513146
3,5-dichloropyridine-4-carboxylic acid;2-(trifluoromethyl)phenol
CID 161256032
5-(3-chlorophenyl)-4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 58374126
5-[4-[4-(1-methoxycarbonylcyclopropyl)phenyl]phenyl]-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 71266196
3-chloro-5-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 105422177

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid (CID 155491026) is 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(-c2c(Cl)cccc2C(F)(F)F)noc1-c1ccccc1.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is JCFDKQYRWFJDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3NO3/c18-11-8-4-7-10(17(19,20)21)12(11)14-13(16(23)24)15(25-22-14)9-5-2-1-3-6-9/h1-8H,(H,23,24).
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid?
3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 367.71 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 155491026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).