[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C20H18ClFN2O4 — CID 7718323

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O4/c1-20(2)19(27)23-15-8-3-4-9-16(15)24(20)17(25)11-28-18(26)10-12-13(21)6-5-7-14(12)22/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyJDQKTUTUZBXNFS-UHFFFAOYSA-N
MW404.83 g/mol
LogP3.33
Rot. Bonds4

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718323) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718323
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O4/c1-20(2)19(27)23-15-8-3-4-9-16(15)24(20)17(25)11-28-18(26)10-12-13(21)6-5-7-14(12)22/h3-9H,10-11H2,1-2H3,(H,23,27)
InChIKeyJDQKTUTUZBXNFS-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718323) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is JDQKTUTUZBXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c1-20(2)19(27)23-15-8-3-4-9-16(15)24(20)17(25)11-28-18(26)10-12-13(21)6-5-7-14(12)22/h3-9H,10-11H2,1-2H3,(H,23,27).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 404.83 g/mol, XLogP of 3.33, 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] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).