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

C13H12BrNO3 — CID 104842561

IUPAC2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Br)c(C)c2)oc1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-3-10-11(13(16)17)18-12(15-10)8-4-5-9(14)7(2)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyRCBVEHZNKSCZNY-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.67
Rot. Bonds3

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

2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842561) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842561
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2ccc(Br)c(C)c2)oc1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-3-10-11(13(16)17)18-12(15-10)8-4-5-9(14)7(2)6-8/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyRCBVEHZNKSCZNY-UHFFFAOYSA-N
XLogP3.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(4,5-dibromothiophen-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842530
2-(5-bromofuran-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842524
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459772
2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459743
4-ethyl-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842346
2-(3-methoxy-4-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373410
2-(2,5-dimethylfuran-3-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842341
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842561) is 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2ccc(Br)c(C)c2)oc1C(=O)O.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is RCBVEHZNKSCZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-10-11(13(16)17)18-12(15-10)8-4-5-9(14)7(2)6-8/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).