[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate

C113H104BrN13O20 — CID 160547447

About [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate

[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate (PubChem CID 160547447) has the molecular formula C113H104BrN13O20 and a molecular weight of 2044.05 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate
• PubChem CID: 160547447
• Molecular Formula: C113H104BrN13O20
• Molecular Weight: 2044.05 g/mol
• Exact Mass: 2041.67
• IUPAC Name: [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate
• SMILES: CCc1ccc(-c2cc(COC(=O)c3ccc(C)nc3C)on2)cc1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3C)on2)cc1.Cc1ccc(C(=O)OCc2cc(-c3ccc(C(C)(C)C)cc3)no2)c(C)n1.Cc1ccc(C(=O)OCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3cccc(Br)c3)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3)no2)c(C)n1
• InChI: InChI=1S/C22H24N2O3.C20H20N2O3.C19H18N2O3.C18H16N2O3.C17H13BrN2O3.C17H13N3O5/c1-14-6-11-19(15(2)23-14)21(25)26-13-18-12-20(24-27-18)16-7-9-17(10-8-16)22(3,4)5;1-4-15-6-8-16(9-7-15)19-11-17(25-22-19)12-24-20(23)18-10-5-13(2)21-14(18)3;1-12-4-7-15(8-5-12)18-10-16(24-21-18)11-23-19(22)17-9-6-13(2)20-14(17)3;1-12-8-9-16(13(2)19-12)18(21)22-11-15-10-17(20-23-15)14-6-4-3-5-7-14;1-11-5-6-13(9-19-11)17(21)22-10-15-8-16(20-23-15)12-3-2-4-14(18)7-12;1-11-2-3-13(9-18-11)17(21)24-10-15-8-16(19-25-15)12-4-6-14(7-5-12)20(22)23/h6-12H,13H2,1-5H3;5-11H,4,12H2,1-3H3;4-10H,11H2,1-3H3;3-10H,11H2,1-2H3;2-9H,10H2,1H3;2-9H,10H2,1H3
• InChIKey: QXPRPJGATKOQDV-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 434.46 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.05
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate?

The IUPAC name of [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate (CID 160547447) is [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate.

What is the SMILES notation for [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate?

The canonical SMILES for [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate is CCc1ccc(-c2cc(COC(=O)c3ccc(C)nc3C)on2)cc1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3C)on2)cc1.Cc1ccc(C(=O)OCc2cc(-c3ccc(C(C)(C)C)cc3)no2)c(C)n1.Cc1ccc(C(=O)OCc2cc(-c3ccc([N+](=O)[O-])cc3)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3cccc(Br)c3)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3)no2)c(C)n1.

What is the InChIKey of [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate?

The InChIKey is QXPRPJGATKOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.C20H20N2O3.C19H18N2O3.C18H16N2O3.C17H13BrN2O3.C17H13N3O5/c1-14-6-11-19(15(2)23-14)21(25)26-13-18-12-20(24-27-18)16-7-9-17(10-8-16)22(3,4)5;1-4-15-6-8-16(9-7-15)19-11-17(25-22-19)12-24-20(23)18-10-5-13(2)21-14(18)3;1-12-4-7-15(8-5-12)18-10-16(24-21-18)11-23-19(22)17-9-6-13(2)20-14(17)3;1-12-8-9-16(13(2)19-12)18(21)22-11-15-10-17(20-23-15)14-6-4-3-5-7-14;1-11-5-6-13(9-19-11)17(21)22-10-15-8-16(20-23-15)12-3-2-4-14(18)7-12;1-11-2-3-13(9-18-11)17(21)24-10-15-8-16(19-25-15)12-4-6-14(7-5-12)20(22)23/h6-12H,13H2,1-5H3;5-11H,4,12H2,1-3H3;4-10H,11H2,1-3H3;3-10H,11H2,1-2H3;2-9H,10H2,1H3;2-9H,10H2,1H3.

What are the key properties of [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate?

[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate has a molecular weight of 2044.05 g/mol, XLogP of 24.48, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 2,6-dimethylpyridine-3-carboxylate;[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl 2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 160547447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).