[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C21H19ClN2O4 — CID 7787235

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c1-21(2)20(27)23-16-8-3-4-9-17(16)24(21)18(25)13-28-19(26)11-10-14-6-5-7-15(22)12-14/h3-12H,13H2,1-2H3,(H,23,27)/b11-10+
InChIKeyZYWDAKHHTIRVNX-ZHACJKMWSA-N
MW398.85 g/mol
LogP3.66
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787235) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787235
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN2O4/c1-21(2)20(27)23-16-8-3-4-9-17(16)24(21)18(25)13-28-19(26)11-10-14-6-5-7-15(22)12-14/h3-12H,13H2,1-2H3,(H,23,27)/b11-10+
InChIKeyZYWDAKHHTIRVNX-ZHACJKMWSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.66
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

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6213323
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 6213330
methyl (E)-3-[4-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 36925890
4-[2-(2-acetyl-4-chlorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7167738
4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9307521
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956061
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382604
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540395
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787148
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787121
[2-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787235) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is ZYWDAKHHTIRVNX-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-21(2)20(27)23-16-8-3-4-9-17(16)24(21)18(25)13-28-19(26)11-10-14-6-5-7-15(22)12-14/h3-12H,13H2,1-2H3,(H,23,27)/b11-10+.
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 398.85 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).