[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate

C19H14N4O3 — CID 17478413

IUPAC[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4nccnc4c3)n2)cc1
InChIInChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)18-22-17(26-23-18)11-25-19(24)14-6-7-15-16(10-14)21-9-8-20-15/h2-10H,11H2,1H3
InChIKeyBMTHCTODRGGABY-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.35
Rot. Bonds4

About [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate (PubChem CID 17478413) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
PubChem CID17478413
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
SMILESCc1ccc(-c2noc(COC(=O)c3ccc4nccnc4c3)n2)cc1
InChIInChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)18-22-17(26-23-18)11-25-19(24)14-6-7-15-16(10-14)21-9-8-20-15/h2-10H,11H2,1H3
InChIKeyBMTHCTODRGGABY-UHFFFAOYSA-N
XLogP3.35
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516071
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 16529596
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-hydroxy-4-methylbenzoate
CID 55737609

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate?
The IUPAC name of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate (CID 17478413) is [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate.
What is the SMILES notation for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate?
The canonical SMILES for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate is Cc1ccc(-c2noc(COC(=O)c3ccc4nccnc4c3)n2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate?
The InChIKey is BMTHCTODRGGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-12-2-4-13(5-3-12)18-22-17(26-23-18)11-25-19(24)14-6-7-15-16(10-14)21-9-8-20-15/h2-10H,11H2,1H3.
What are the key properties of [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate?
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate is sourced from PubChem (CID 17478413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).