[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate

C68H51BrN6O12 — CID 158011458

IUPAC[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.Cc1cccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c1.O=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/2C23H18N2O4.C22H15BrN2O4/c1-16-6-5-7-17(12-16)21-13-20(29-25-21)15-27-23(26)18-10-11-22(24-14-18)28-19-8-3-2-4-9-19;1-16-7-9-17(10-8-16)21-13-20(29-25-21)15-27-23(26)18-11-12-22(24-14-18)28-19-5-3-2-4-6-19;23-19-9-5-4-8-18(19)20-12-17(29-25-20)14-27-22(26)15-10-11-21(24-13-15)28-16-6-2-1-3-7-16/h2*2-14H,15H2,1H3;1-13H,14H2
InChIKeyFEXYEWJYELTHAO-UHFFFAOYSA-N
MW1224.09 g/mol
LogP16.04
Rot. Bonds18

About [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate

[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate (PubChem CID 158011458) has the molecular formula C68H51BrN6O12 and a molecular weight of 1224.09 g/mol. Its IUPAC name is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
PubChem CID158011458
Molecular FormulaC68H51BrN6O12
Molecular Weight1224.09 g/mol
Exact Mass1222.27
IUPAC Name[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.Cc1cccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c1.O=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/2C23H18N2O4.C22H15BrN2O4/c1-16-6-5-7-17(12-16)21-13-20(29-25-21)15-27-23(26)18-10-11-22(24-14-18)28-19-8-3-2-4-9-19;1-16-7-9-17(10-8-16)21-13-20(29-25-21)15-27-23(26)18-11-12-22(24-14-18)28-19-5-3-2-4-6-19;23-19-9-5-4-8-18(19)20-12-17(29-25-20)14-27-22(26)15-10-11-21(24-13-15)28-16-6-2-1-3-7-16/h2*2-14H,15H2,1H3;1-13H,14H2
InChIKeyFEXYEWJYELTHAO-UHFFFAOYSA-N
XLogP16.04
TPSA223.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.09
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The IUPAC name of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate (CID 158011458) is [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.
What is the SMILES notation for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The canonical SMILES for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is Cc1ccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)cc1.Cc1cccc(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c1.O=C(OCc1cc(-c2ccccc2Br)no1)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The InChIKey is FEXYEWJYELTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18N2O4.C22H15BrN2O4/c1-16-6-5-7-17(12-16)21-13-20(29-25-21)15-27-23(26)18-10-11-22(24-14-18)28-19-8-3-2-4-9-19;1-16-7-9-17(10-8-16)21-13-20(29-25-21)15-27-23(26)18-11-12-22(24-14-18)28-19-5-3-2-4-6-19;23-19-9-5-4-8-18(19)20-12-17(29-25-20)14-27-22(26)15-10-11-21(24-13-15)28-16-6-2-1-3-7-16/h2*2-14H,15H2,1H3;1-13H,14H2.
What are the key properties of [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate has a molecular weight of 1224.09 g/mol, XLogP of 16.04, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(3-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 158011458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).