[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C21H19ClN2O4 — CID 8696816

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H19ClN2O4/c1-4-24-18-10-7-15(11-17(18)23-12(2)20(24)26)21(27)28-13(3)19(25)14-5-8-16(22)9-6-14/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyUSZULUAOUQZKOB-ZDUSSCGKSA-N
MW398.85 g/mol
LogP3.81
Rot. Bonds5

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 8696816) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID8696816
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)ccc21
InChIInChI=1S/C21H19ClN2O4/c1-4-24-18-10-7-15(11-17(18)23-12(2)20(24)26)21(27)28-13(3)19(25)14-5-8-16(22)9-6-14/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyUSZULUAOUQZKOB-ZDUSSCGKSA-N
XLogP3.81
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673807
3-oxobutan-2-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 46819421
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064796
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064863
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 40984784
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990878
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064834
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064857
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 11920380
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
[1-oxo-1-(2-phenylanilino)propan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 43030602

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 8696816) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)ccc21.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is USZULUAOUQZKOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-4-24-18-10-7-15(11-17(18)23-12(2)20(24)26)21(27)28-13(3)19(25)14-5-8-16(22)9-6-14/h5-11,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 8696816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).