[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)
C105H86BrCl2FN12O18 — CID 158033238
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)c(Cl)c1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Br)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Cl)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3F)no2)cn1
InChIInChI=1S/C18H15ClN2O3.2C18H16N2O3.C17H13BrN2O3.C17H13ClN2O3.C17H13FN2O3/c1-11-3-6-15(16(19)7-11)17-8-14(24-21-17)10-23-18(22)13-5-4-12(2)20-9-13;2*1-12-3-6-14(7-4-12)17-9-16(23-20-17)11-22-18(21)15-8-5-13(2)19-10-15;3*1-11-6-7-12(9-19-11)17(21)22-10-13-8-16(20-23-13)14-4-2-3-5-15(14)18/h3-9H,10H2,1-2H3;2*3-10H,11H2,1-2H3;3*2-9H,10H2,1H3
InChIKeyFHKZJPBCDXCOSZ-UHFFFAOYSA-N
MW1973.72 g/mol
LogP23.55
Rot. Bonds24
About [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) (PubChem CID 158033238) has the molecular formula C105H86BrCl2FN12O18 and a molecular weight of 1973.72 g/mol. Its IUPAC name is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate).
Molecular Properties
| Compound Name | [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) |
|---|---|
| PubChem CID | 158033238 |
| Molecular Formula | C105H86BrCl2FN12O18 |
| Molecular Weight | 1973.72 g/mol |
| Exact Mass | 1970.47 |
| IUPAC Name | [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) |
| SMILES | Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)c(Cl)c1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Br)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Cl)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3F)no2)cn1 |
| InChI | InChI=1S/C18H15ClN2O3.2C18H16N2O3.C17H13BrN2O3.C17H13ClN2O3.C17H13FN2O3/c1-11-3-6-15(16(19)7-11)17-8-14(24-21-17)10-23-18(22)13-5-4-12(2)20-9-13;2*1-12-3-6-14(7-4-12)17-9-16(23-20-17)11-22-18(21)15-8-5-13(2)19-10-15;3*1-11-6-7-12(9-19-11)17(21)22-10-13-8-16(20-23-13)14-4-2-3-5-15(14)18/h3-9H,10H2,1-2H3;2*3-10H,11H2,1-2H3;3*2-9H,10H2,1H3 |
| InChIKey | FHKZJPBCDXCOSZ-UHFFFAOYSA-N |
| XLogP | 23.55 |
| TPSA | 391.32 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 139 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1973.72 |
| LogP ≤ 5 | 23.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)?
The IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) (CID 158033238) is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate).
What is the SMILES notation for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)?
The canonical SMILES for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) is Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)c(Cl)c1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(-c2cc(COC(=O)c3ccc(C)nc3)on2)cc1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Br)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3Cl)no2)cn1.Cc1ccc(C(=O)OCc2cc(-c3ccccc3F)no2)cn1.
What is the InChIKey of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)?
The InChIKey is FHKZJPBCDXCOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3.2C18H16N2O3.C17H13BrN2O3.C17H13ClN2O3.C17H13FN2O3/c1-11-3-6-15(16(19)7-11)17-8-14(24-21-17)10-23-18(22)13-5-4-12(2)20-9-13;2*1-12-3-6-14(7-4-12)17-9-16(23-20-17)11-22-18(21)15-8-5-13(2)19-10-15;3*1-11-6-7-12(9-19-11)17(21)22-10-13-8-16(20-23-13)14-4-2-3-5-15(14)18/h3-9H,10H2,1-2H3;2*3-10H,11H2,1-2H3;3*2-9H,10H2,1H3.
What are the key properties of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate)?
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) has a molecular weight of 1973.72 g/mol, XLogP of 23.55, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chloro-4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate;bis([3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-methylpyridine-3-carboxylate) is sourced from PubChem (CID 158033238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158033238 — identifiers, structure, computed properties (public domain)
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