ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate

C21H19F2N3O5 — CID 39907981

IUPACethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)c(=O)n2CC
InChIInChI=1S/C21H19F2N3O5/c1-3-25-16-8-5-12(21(30)31-4-2)9-17(16)26(20(29)19(25)28)11-18(27)24-13-6-7-14(22)15(23)10-13/h5-10H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyHNNDIOYVUMPROF-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.28
Rot. Bonds6

About ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate

ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate (PubChem CID 39907981) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate
PubChem CID39907981
Molecular FormulaC21H19F2N3O5
Molecular Weight431.40 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)c(=O)n2CC
InChIInChI=1S/C21H19F2N3O5/c1-3-25-16-8-5-12(21(30)31-4-2)9-17(16)26(20(29)19(25)28)11-18(27)24-13-6-7-14(22)15(23)10-13/h5-10H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyHNNDIOYVUMPROF-UHFFFAOYSA-N
XLogP2.28
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688906
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
N-(3,4-difluorophenyl)-2-(3-ethyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)acetamide
CID 6486231
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353
ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
CID 91916970
ethyl 4-[[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748899
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
N-(3,4-difluorophenyl)propanamide
CID 4285365
1-[2-(3-ethoxycarbonylanilino)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 82107940
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate (CID 39907981) is ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)c(=O)n2CC.
What is the InChIKey of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate?
The InChIKey is HNNDIOYVUMPROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c1-3-25-16-8-5-12(21(30)31-4-2)9-17(16)26(20(29)19(25)28)11-18(27)24-13-6-7-14(22)15(23)10-13/h5-10H,3-4,11H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate?
ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate has a molecular weight of 431.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate is sourced from PubChem (CID 39907981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).