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

C25H22N2O4 — CID 138465282

IUPAC[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
SMILESCc1cc(C)c(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-11-17(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/h4-14H,15H2,1-3H3
InChIKeyQZPZGCZWAOLHPB-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.81
Rot. Bonds6

About [3-(2,4,6-trimethylphenyl)-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 138465282) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
PubChem CID138465282
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate
SMILESCc1cc(C)c(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-11-17(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/h4-14H,15H2,1-3H3
InChIKeyQZPZGCZWAOLHPB-UHFFFAOYSA-N
XLogP5.81
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The IUPAC name of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate (CID 138465282) is [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate.
What is the SMILES notation for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The canonical SMILES for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is Cc1cc(C)c(-c2cc(COC(=O)c3ccc(Oc4ccccc4)nc3)on2)c(C)c1.
What is the InChIKey of [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate?
The InChIKey is QZPZGCZWAOLHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-11-17(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/h4-14H,15H2,1-3H3.
What are the key properties of [3-(2,4,6-trimethylphenyl)-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 414.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl 6-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 138465282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).