[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C19H15ClF2N2O4 — CID 7382604

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF2N2O4/c1-19(2)18(27)23-14-5-3-4-6-15(14)24(19)16(25)9-28-17(26)10-7-12(21)13(22)8-11(10)20/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyVDICAKALMKIPEY-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.54
Rot. Bonds3

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 7382604) has the molecular formula C19H15ClF2N2O4 and a molecular weight of 408.79 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID7382604
Molecular FormulaC19H15ClF2N2O4
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H15ClF2N2O4/c1-19(2)18(27)23-14-5-3-4-6-15(14)24(19)16(25)9-28-17(26)10-7-12(21)13(22)8-11(10)20/h3-8H,9H2,1-2H3,(H,23,27)
InChIKeyVDICAKALMKIPEY-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2,3-dichlorobenzoate
CID 7722753
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 16540395
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-bromobenzoate
CID 16539809
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2649907
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11908233
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 2547008
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7723276
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 16522438
4-[2-(2-acetyl-4-chlorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7167738
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787235

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 7382604) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is VDICAKALMKIPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O4/c1-19(2)18(27)23-14-5-3-4-6-15(14)24(19)16(25)9-28-17(26)10-7-12(21)13(22)8-11(10)20/h3-8H,9H2,1-2H3,(H,23,27).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 408.79 g/mol, XLogP of 3.54, 3 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7382604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).