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

C14H12BrNO5 — CID 102953735

IUPACdimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)c(C)c2)oc1C(=O)OC
InChIInChI=1S/C14H12BrNO5/c1-7-6-8(4-5-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3
InChIKeyGYYAOSSJULITLV-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.99
Rot. Bonds3

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

dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953735) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953735
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Namedimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccc(Br)c(C)c2)oc1C(=O)OC
InChIInChI=1S/C14H12BrNO5/c1-7-6-8(4-5-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3
InChIKeyGYYAOSSJULITLV-UHFFFAOYSA-N
XLogP2.99
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-(4-bromo-3-methylphenyl)-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-(3-bromo-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953733
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674
dimethyl 2-(3-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953612
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
dimethyl 2-(3-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953608
dimethyl 2-(5-bromofuran-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953719
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
dimethyl 2-(2,3-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953679
dimethyl 2-(2-bromo-3-fluorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953717
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate (CID 102953735) is dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2ccc(Br)c(C)c2)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is GYYAOSSJULITLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-7-6-8(4-5-9(7)15)12-16-10(13(17)19-2)11(21-12)14(18)20-3/h4-6H,1-3H3.
What are the key properties of dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 354.16 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).