3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid

C13H11F2NO5 — CID 117482106

IUPAC3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C(F)F)cc(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H11F2NO5/c1-19-9-4-6(12(14)15)3-7(11(9)20-2)8-5-10(13(17)18)21-16-8/h3-5,12H,1-2H3,(H,17,18)
InChIKeyUQUJWYDZOQPQEZ-UHFFFAOYSA-N
MW299.23 g/mol
LogP2.99
Rot. Bonds5

About 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid

3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117482106) has the molecular formula C13H11F2NO5 and a molecular weight of 299.23 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID117482106
Molecular FormulaC13H11F2NO5
Molecular Weight299.23 g/mol
Exact Mass299.06
IUPAC Name3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C(F)F)cc(-c2cc(C(=O)O)on2)c1OC
InChIInChI=1S/C13H11F2NO5/c1-19-9-4-6(12(14)15)3-7(11(9)20-2)8-5-10(13(17)18)21-16-8/h3-5,12H,1-2H3,(H,17,18)
InChIKeyUQUJWYDZOQPQEZ-UHFFFAOYSA-N
XLogP2.99
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411970
3-(4,7-dimethoxy-2,3-dihydro-1H-inden-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117467169
3-(2,4,5-trimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 43150115
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117455193
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(3-hydroxy-4,5-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117416589
3-(2-chloro-5,6-dimethoxy-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479245
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479241
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethoxybenzoic acid
CID 117414574
3-(3-bromo-2-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117496611
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476377

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid (CID 117482106) is 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid is COc1cc(C(F)F)cc(-c2cc(C(=O)O)on2)c1OC.
What is the InChIKey of 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is UQUJWYDZOQPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO5/c1-19-9-4-6(12(14)15)3-7(11(9)20-2)8-5-10(13(17)18)21-16-8/h3-5,12H,1-2H3,(H,17,18).
What are the key properties of 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid?
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 299.23 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117482106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).