[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

C22H22N2O3 — CID 18199378

IUPAC[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(C)c(C)nc3c2)cc1
InChIInChI=1S/C22H22N2O3/c1-5-16-6-8-17(9-7-16)21(25)15(4)27-22(26)18-10-11-19-20(12-18)24-14(3)13(2)23-19/h6-12,15H,5H2,1-4H3
InChIKeyZVQSLFWXPDNJPH-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.24
Rot. Bonds5

About [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate

[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (PubChem CID 18199378) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
PubChem CID18199378
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
SMILESCCc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(C)c(C)nc3c2)cc1
InChIInChI=1S/C22H22N2O3/c1-5-16-6-8-17(9-7-16)21(25)15(4)27-22(26)18-10-11-19-20(12-18)24-14(3)13(2)23-19/h6-12,15H,5H2,1-4H3
InChIKeyZVQSLFWXPDNJPH-UHFFFAOYSA-N
XLogP4.24
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656670
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959112
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549699
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673807
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959179

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The IUPAC name of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate (CID 18199378) is [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate.
What is the SMILES notation for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The canonical SMILES for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is CCc1ccc(C(=O)C(C)OC(=O)c2ccc3nc(C)c(C)nc3c2)cc1.
What is the InChIKey of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
The InChIKey is ZVQSLFWXPDNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-5-16-6-8-17(9-7-16)21(25)15(4)27-22(26)18-10-11-19-20(12-18)24-14(3)13(2)23-19/h6-12,15H,5H2,1-4H3.
What are the key properties of [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate?
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate is sourced from PubChem (CID 18199378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).