dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate

C13H9BrFNO5 — CID 102953717

IUPACdimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cccc(F)c2Br)oc1C(=O)OC
InChIInChI=1S/C13H9BrFNO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-4-3-5-7(15)8(6)14/h3-5H,1-2H3
InChIKeyRFJUAFSUBLWNDL-UHFFFAOYSA-N
MW358.12 g/mol
LogP2.82
Rot. Bonds3

About dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953717) has the molecular formula C13H9BrFNO5 and a molecular weight of 358.12 g/mol. Its IUPAC name is dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953717
Molecular FormulaC13H9BrFNO5
Molecular Weight358.12 g/mol
Exact Mass356.96
IUPAC Namedimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cccc(F)c2Br)oc1C(=O)OC
InChIInChI=1S/C13H9BrFNO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-4-3-5-7(15)8(6)14/h3-5H,1-2H3
InChIKeyRFJUAFSUBLWNDL-UHFFFAOYSA-N
XLogP2.82
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate 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

dimethyl 2-(2,6-difluorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953652
dimethyl 2-(2,3-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953679
dimethyl 2-(2-methyl-3-pyridinyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953601
dimethyl 2-(3-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953612
dimethyl 2-(2-chloro-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953690
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
dimethyl 2-(5-bromofuran-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953719
dimethyl 2-(3-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953608
dimethyl 2-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
dimethyl 2-(5-methylfuran-3-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953751

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953717) is dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2cccc(F)c2Br)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is RFJUAFSUBLWNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO5/c1-19-12(17)9-10(13(18)20-2)21-11(16-9)6-4-3-5-7(15)8(6)14/h3-5H,1-2H3.
What are the key properties of dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 358.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).