5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole

C13H15NO6 — CID 62707467

IUPAC5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
SMILESCOc1cc(-c2ncc(COO)o2)cc(OC)c1OC
InChIInChI=1S/C13H15NO6/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-14-6-9(20-13)7-19-15/h4-6,15H,7H2,1-3H3
InChIKeyWJSLSLUKZDMJFV-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.36
Rot. Bonds6

About 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole

5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole (PubChem CID 62707467) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
PubChem CID62707467
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole
SMILESCOc1cc(-c2ncc(COO)o2)cc(OC)c1OC
InChIInChI=1S/C13H15NO6/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-14-6-9(20-13)7-19-15/h4-6,15H,7H2,1-3H3
InChIKeyWJSLSLUKZDMJFV-UHFFFAOYSA-N
XLogP2.36
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-hydroxybenzoate
CID 7477680
2-chloro-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 82367352
trimethyl-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]silane
CID 16767601
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-difluorobenzoate
CID 7951432
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 5-methylfuran-2-carboxylate
CID 25102415
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27189410
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethylbenzoate
CID 7793900
2-[(2,5-dichlorophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7431819
4-[5-(3,4,5-trimethoxyphenyl)-1,3-selenazol-4-yl]phenol
CID 141346853
methyl 5-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole-4-carboxylate
CID 44557879
2-methoxy-4-(5-methyl-1,3-oxazol-2-yl)aniline
CID 82469941

Frequently Asked Questions

What is the IUPAC name of 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The IUPAC name of 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole (CID 62707467) is 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole is COc1cc(-c2ncc(COO)o2)cc(OC)c1OC.
What is the InChIKey of 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
The InChIKey is WJSLSLUKZDMJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-16-10-4-8(5-11(17-2)12(10)18-3)13-14-6-9(20-13)7-19-15/h4-6,15H,7H2,1-3H3.
What are the key properties of 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole?
5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole has a molecular weight of 281.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroperoxymethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 62707467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).