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

C11H4Cl2F3NO4 — CID 125490699

IUPAC4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(OC(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C11H4Cl2F3NO4/c12-6-3-4(20-11(14,15)16)1-2-5(6)9-7(13)8(10(18)19)17-21-9/h1-3H,(H,18,19)
InChIKeyZADDVKMXPRGRES-UHFFFAOYSA-N
MW342.06 g/mol
LogP4.25
Rot. Bonds3

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

4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 125490699) has the molecular formula C11H4Cl2F3NO4 and a molecular weight of 342.06 g/mol. Its IUPAC name is 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID125490699
Molecular FormulaC11H4Cl2F3NO4
Molecular Weight342.06 g/mol
Exact Mass340.95
IUPAC Name4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(OC(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C11H4Cl2F3NO4/c12-6-3-4(20-11(14,15)16)1-2-5(6)9-7(13)8(10(18)19)17-21-9/h1-3H,(H,18,19)
InChIKeyZADDVKMXPRGRES-UHFFFAOYSA-N
XLogP4.25
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-4-methoxyphenyl)-4-ethyl-1,2-oxazole-3-carboxylic acid
CID 118514715
4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-heptan-3-yl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 144959619
1,2,3-trichloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]benzene
CID 134622938
methyl 3-chloro-6-[2-chloro-4-(trifluoromethoxy)phenyl]-5-fluoropyridine-2-carboxylate
CID 142574461
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
6-fluoro-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089210
3-[2-hydroxy-4-(trifluoromethoxy)phenyl]benzoic acid
CID 171115617

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid (CID 125490699) is 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1noc(-c2ccc(OC(F)(F)F)cc2Cl)c1Cl.
What is the InChIKey of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZADDVKMXPRGRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F3NO4/c12-6-3-4(20-11(14,15)16)1-2-5(6)9-7(13)8(10(18)19)17-21-9/h1-3H,(H,18,19).
What are the key properties of 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid?
4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 342.06 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 125490699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).