5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid

C11H6ClF2NO3 — CID 117436840

IUPAC5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Cl)c(F)c(-c2cc(C(=O)O)no2)c1F
InChIInChI=1S/C11H6ClF2NO3/c1-4-2-5(12)10(14)8(9(4)13)7-3-6(11(16)17)15-18-7/h2-3H,1H3,(H,16,17)
InChIKeyHYOMMJGTSZRHQK-UHFFFAOYSA-N
MW273.62 g/mol
LogP3.28
Rot. Bonds2

About 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid

5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117436840) has the molecular formula C11H6ClF2NO3 and a molecular weight of 273.62 g/mol. Its IUPAC name is 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117436840
Molecular FormulaC11H6ClF2NO3
Molecular Weight273.62 g/mol
Exact Mass273.00
IUPAC Name5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCc1cc(Cl)c(F)c(-c2cc(C(=O)O)no2)c1F
InChIInChI=1S/C11H6ClF2NO3/c1-4-2-5(12)10(14)8(9(4)13)7-3-6(11(16)17)15-18-7/h2-3H,1H3,(H,16,17)
InChIKeyHYOMMJGTSZRHQK-UHFFFAOYSA-N
XLogP3.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-2,5,6-trifluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117445060
5-(2,6-difluoro-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117350000
5-(3-chloro-2-fluoro-6-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991116
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 115111261
5-(5-chloro-2,4-difluoro-3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467926
5-(4-chloro-2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431805
5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117485824
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(2,3-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117349990
5-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991948
5-(3-chloro-5-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431806

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid (CID 117436840) is 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid is Cc1cc(Cl)c(F)c(-c2cc(C(=O)O)no2)c1F.
What is the InChIKey of 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is HYOMMJGTSZRHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2NO3/c1-4-2-5(12)10(14)8(9(4)13)7-3-6(11(16)17)15-18-7/h2-3H,1H3,(H,16,17).
What are the key properties of 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 273.62 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,6-difluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117436840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).