[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

C21H20N2O4 — CID 8936357

IUPAC[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H20N2O4/c1-14-7-3-4-8-16(14)11-12-20(25)27-15(2)21(26)23-13-19(24)22-17-9-5-6-10-18(17)23/h3-12,15H,13H2,1-2H3,(H,22,24)/b12-11+/t15-/m0/s1
InChIKeyAVZPAKGRDRYSCI-RUMSDORHSA-N
MW364.40 g/mol
LogP2.93
Rot. Bonds4

About [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate

[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 8936357) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID8936357
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C21H20N2O4/c1-14-7-3-4-8-16(14)11-12-20(25)27-15(2)21(26)23-13-19(24)22-17-9-5-6-10-18(17)23/h3-12,15H,13H2,1-2H3,(H,22,24)/b12-11+/t15-/m0/s1
InChIKeyAVZPAKGRDRYSCI-RUMSDORHSA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608234
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 9308168
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958195
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958193
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-phenylsulfanylacetate
CID 8947617
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387141
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958658
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8885998
4-[2-(4-chlorophenoxy)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 43818910
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579234

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 8936357) is [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is AVZPAKGRDRYSCI-RUMSDORHSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-7-3-4-8-16(14)11-12-20(25)27-15(2)21(26)23-13-19(24)22-17-9-5-6-10-18(17)23/h3-12,15H,13H2,1-2H3,(H,22,24)/b12-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8936357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).