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

C20H15N3O3 — CID 45497890

IUPAC[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cnc4ccccc4n3)no2)cc1
InChIInChI=1S/C20H15N3O3/c1-13-6-8-14(9-7-13)19-10-15(23-26-19)12-25-20(24)18-11-21-16-4-2-3-5-17(16)22-18/h2-11H,12H2,1H3
InChIKeyNEEDUQPJNDZUKX-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.95
Rot. Bonds4

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

[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate (PubChem CID 45497890) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate
PubChem CID45497890
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate
SMILESCc1ccc(-c2cc(COC(=O)c3cnc4ccccc4n3)no2)cc1
InChIInChI=1S/C20H15N3O3/c1-13-6-8-14(9-7-13)19-10-15(23-26-19)12-25-20(24)18-11-21-16-4-2-3-5-17(16)22-18/h2-11H,12H2,1H3
InChIKeyNEEDUQPJNDZUKX-UHFFFAOYSA-N
XLogP3.95
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3825655
2-Benzoyl-7-ethoxy-3-((isonicotinoyloxy)methyl)quinoxaline 1-oxide
CID 3398706
(3-Phenyl-1,2-oxazol-5-yl)methyl quinoline-2-carboxylate
CID 666233
2-Benzoyl-3-((nicotinoyloxy)methyl)quinoxaline 1-oxide
CID 4035957
ethyl 5-[(Z)-2-(4-quinolyl)vinyl]isoxazole-3-carboxylate
CID 44549330
E-Ethyl 5-[2-(4-quinolinyl)ethenyl]-3-isoxazolecarboxylate
CID 44549331
E-Ethyl 5-[2-(6-quinolinyl)ethenyl]-3-isoxazolecarboxylate
CID 44549334
E-Ethyl 5-[2-(6-methoxy-4-quinolinyl)ethenyl]-3-isoxazolecarboxylate
CID 44549461
2-Acetyl-3-((benzoyloxy)methyl)quinoxaline 1-oxide
CID 5040788
butyl 5-[(E)-2-(6-methoxy-4-quinolyl)vinyl]isoxazole-3-carboxylate
CID 44479449
Ethyl 5-[2-(4-quinolyl)ethyl]isoxazole-3-carboxylate
CID 44549332
ethyl 5-[(Z)-2-quinolin-6-ylethenyl]-1,2-oxazole-3-carboxylate
CID 44549333

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate?
The IUPAC name of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate (CID 45497890) is [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate?
The canonical SMILES for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate is Cc1ccc(-c2cc(COC(=O)c3cnc4ccccc4n3)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate?
The InChIKey is NEEDUQPJNDZUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-13-6-8-14(9-7-13)19-10-15(23-26-19)12-25-20(24)18-11-21-16-4-2-3-5-17(16)22-18/h2-11H,12H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate?
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl quinoxaline-2-carboxylate is sourced from PubChem (CID 45497890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).