methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate

C12H9BrClNO3 — CID 66608182

IUPACmethyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H9BrClNO3/c1-17-12(16)11-10(18-6-15-11)5-7-4-8(13)2-3-9(7)14/h2-4,6H,5H2,1H3
InChIKeyVHHPAUQEWNOFMV-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.47
Rot. Bonds3

About methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate

methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate (PubChem CID 66608182) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate
PubChem CID66608182
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Namemethyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1ncoc1Cc1cc(Br)ccc1Cl
InChIInChI=1S/C12H9BrClNO3/c1-17-12(16)11-10(18-6-15-11)5-7-4-8(13)2-3-9(7)14/h2-4,6H,5H2,1H3
InChIKeyVHHPAUQEWNOFMV-UHFFFAOYSA-N
XLogP3.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate (CID 66608182) is methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1ncoc1Cc1cc(Br)ccc1Cl.
What is the InChIKey of methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is VHHPAUQEWNOFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c1-17-12(16)11-10(18-6-15-11)5-7-4-8(13)2-3-9(7)14/h2-4,6H,5H2,1H3.
What are the key properties of methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate?
methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 330.57 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 66608182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).