[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate

C99H86N8O16 — CID 159111741

About [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate

[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate (PubChem CID 159111741) has the molecular formula C99H86N8O16 and a molecular weight of 1643.82 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
• PubChem CID: 159111741
• Molecular Formula: C99H86N8O16
• Molecular Weight: 1643.82 g/mol
• Exact Mass: 1642.62
• IUPAC Name: [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
• SMILES: CC(C)(C)c1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.CCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.CCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.Cc1cc(C)c(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c(C)c1
• InChI: InChI=1S/C26H24N2O4.C25H22N2O4.2C24H20N2O4/c1-26(2,3)20-12-9-18(10-13-20)23-15-22(32-28-23)17-30-25(29)19-11-14-24(27-16-19)31-21-7-5-4-6-8-21;1-16-11-17(2)24(18(3)12-16)22-13-21(31-27-22)15-29-25(28)19-9-10-23(26-14-19)30-20-7-5-4-6-8-20;2*1-2-17-8-10-18(11-9-17)22-14-21(30-26-22)16-28-24(27)19-12-13-23(25-15-19)29-20-6-4-3-5-7-20/h4-16H,17H2,1-3H3;4-14H,15H2,1-3H3;2*3-15H,2,16H2,1H3
• InChIKey: KEOXCJXXZKTAFQ-UHFFFAOYSA-N
• XLogP: 22.89
• TPSA: 297.80 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.82
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?

The IUPAC name of [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate (CID 159111741) is [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.

What is the SMILES notation for [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?

The canonical SMILES for [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is CC(C)(C)c1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.CCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.CCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.Cc1cc(C)c(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c(C)c1.

What is the InChIKey of [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?

The InChIKey is KEOXCJXXZKTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4.C25H22N2O4.2C24H20N2O4/c1-26(2,3)20-12-9-18(10-13-20)23-15-22(32-28-23)17-30-25(29)19-11-14-24(27-16-19)31-21-7-5-4-6-8-21;1-16-11-17(2)24(18(3)12-16)22-13-21(31-27-22)15-29-25(28)19-9-10-23(26-14-19)30-20-7-5-4-6-8-20;2*1-2-17-8-10-18(11-9-17)22-14-21(30-26-22)16-28-24(27)19-12-13-23(25-15-19)29-20-6-4-3-5-7-20/h4-16H,17H2,1-3H3;4-14H,15H2,1-3H3;2*3-15H,2,16H2,1H3.

What are the key properties of [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?

[3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate has a molecular weight of 1643.82 g/mol, XLogP of 22.89, 26 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;bis([3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate);[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 159111741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).