2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid

C12H9Br2NO4 — CID 114018633

IUPAC2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(Br)cc2Br)nc1C(=O)O
InChIInChI=1S/C12H9Br2NO4/c1-2-18-12-9(11(16)17)15-10(19-12)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMRCXKILLGRMJEZ-UHFFFAOYSA-N
MW391.02 g/mol
LogP3.96
Rot. Bonds4

About 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid

2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid (PubChem CID 114018633) has the molecular formula C12H9Br2NO4 and a molecular weight of 391.02 g/mol. Its IUPAC name is 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
PubChem CID114018633
Molecular FormulaC12H9Br2NO4
Molecular Weight391.02 g/mol
Exact Mass388.89
IUPAC Name2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
SMILESCCOc1oc(-c2ccc(Br)cc2Br)nc1C(=O)O
InChIInChI=1S/C12H9Br2NO4/c1-2-18-12-9(11(16)17)15-10(19-12)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H,16,17)
InChIKeyMRCXKILLGRMJEZ-UHFFFAOYSA-N
XLogP3.96
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62887458
5-ethoxy-2-naphthalen-1-yl-1,3-oxazole-4-carboxylic acid
CID 62885349
2-(5-bromothiophen-2-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 55127513
2-(3,5-dimethylphenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62885181
2-(2,5-dimethylpyrazol-3-yl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 66128860
5-ethoxy-2-(5-methyl-1-benzofuran-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62886755
methyl 2-(2,4-dibromophenyl)-4-propyl-1,3-oxazole-5-carboxylate
CID 107942073
2-(2,4-dibromophenyl)-1,3-oxazole-4-carboxylic acid
CID 107940915
2-(5-bromo-2-methylphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 65309309
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842557
3-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 107940450

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid (CID 114018633) is 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid is CCOc1oc(-c2ccc(Br)cc2Br)nc1C(=O)O.
What is the InChIKey of 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
The InChIKey is MRCXKILLGRMJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO4/c1-2-18-12-9(11(16)17)15-10(19-12)7-4-3-6(13)5-8(7)14/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid?
2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid has a molecular weight of 391.02 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 114018633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).