2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone

C14H14BrNO4 — CID 46741261

IUPAC2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCOc1ccc(-c2noc(C)c2C(=O)CBr)cc1OC
InChIInChI=1S/C14H14BrNO4/c1-8-13(10(17)7-15)14(16-20-8)9-4-5-11(18-2)12(6-9)19-3/h4-6H,7H2,1-3H3
InChIKeyODNMZIKOAMFBNJ-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.24
Rot. Bonds5

About 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone

2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (PubChem CID 46741261) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
PubChem CID46741261
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
SMILESCOc1ccc(-c2noc(C)c2C(=O)CBr)cc1OC
InChIInChI=1S/C14H14BrNO4/c1-8-13(10(17)7-15)14(16-20-8)9-4-5-11(18-2)12(6-9)19-3/h4-6H,7H2,1-3H3
InChIKeyODNMZIKOAMFBNJ-UHFFFAOYSA-N
XLogP3.24
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
ethyl 5-amino-3-(3,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylate
CID 25219814
3-(3-bromophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805848
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
N-(3,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2366225
4-bromo-3,5-bis(3,4-dimethoxyphenyl)-1,2-oxazole
CID 19585869
2-bromo-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 88995965
[3-(4-methoxy-3-methylphenyl)-5-methyl-1,2-oxazol-4-yl]methanol
CID 82371289
bis[3-(3-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 174684949
3-(3,4-dimethoxyphenyl)-5-(1-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-4-carboxamide
CID 162800240
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
3-(3-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 50805427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone (CID 46741261) is 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is COc1ccc(-c2noc(C)c2C(=O)CBr)cc1OC.
What is the InChIKey of 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
The InChIKey is ODNMZIKOAMFBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8-13(10(17)7-15)14(16-20-8)9-4-5-11(18-2)12(6-9)19-3/h4-6H,7H2,1-3H3.
What are the key properties of 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone?
2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone has a molecular weight of 340.17 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazol-4-yl]ethanone is sourced from PubChem (CID 46741261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).