[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

C23H24N2O4 — CID 8956061

IUPAC[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIInChI=1S/C23H24N2O4/c1-15-8-7-9-17(14-15)12-13-20(26)29-16(2)21(27)25-19-11-6-5-10-18(19)24-22(28)23(25,3)4/h5-14,16H,1-4H3,(H,24,28)/b13-12+/t16-/m1/s1
InChIKeyYPNFYBNUTFKKKJ-CJTWTEFWSA-N
MW392.46 g/mol
LogP3.70
Rot. Bonds4

About [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8956061) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8956061
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIInChI=1S/C23H24N2O4/c1-15-8-7-9-17(14-15)12-13-20(26)29-16(2)21(27)25-19-11-6-5-10-18(19)24-22(28)23(25,3)4/h5-14,16H,1-4H3,(H,24,28)/b13-12+/t16-/m1/s1
InChIKeyYPNFYBNUTFKKKJ-CJTWTEFWSA-N
XLogP3.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.70
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

[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957210
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938079
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787235
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882807
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882804
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560509
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383500
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540553
methyl (E)-3-[4-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 36925890
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6213323
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 8956061) is [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)O[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)c1.
What is the InChIKey of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is YPNFYBNUTFKKKJ-CJTWTEFWSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-8-7-9-17(14-15)12-13-20(26)29-16(2)21(27)25-19-11-6-5-10-18(19)24-22(28)23(25,3)4/h5-14,16H,1-4H3,(H,24,28)/b13-12+/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate?
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 392.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8956061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).