2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C13H12BrNO4 — CID 104842557

IUPAC2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Br)cc2OC)oc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-3-9-11(13(16)17)19-12(15-9)8-5-4-7(14)6-10(8)18-2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyVKPSNONXHOCIDF-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.37
Rot. Bonds4

About 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842557) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842557
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Br)cc2OC)oc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-3-9-11(13(16)17)19-12(15-9)8-5-4-7(14)6-10(8)18-2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyVKPSNONXHOCIDF-UHFFFAOYSA-N
XLogP3.37
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459743
2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 115370381
2-(4-bromo-2-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 115370044
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
4-ethyl-2-(2-fluoro-4-methylphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842478
4-ethyl-2-(2-fluoro-6-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842369
ethyl 2-(2,5-dibromophenyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 114370765
ethyl 5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619253
2-[[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 113296094
2-(5-bromofuran-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842524
2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842341

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842557) is 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2ccc(Br)cc2OC)oc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is VKPSNONXHOCIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-3-9-11(13(16)17)19-12(15-9)8-5-4-7(14)6-10(8)18-2/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 326.15 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).