[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate

C21H16F3N3O5 — CID 3907000

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C21H16F3N3O5/c22-21(23,24)17(28)9-10-25-14-6-2-1-5-13(14)20(31)32-12-19(30)27-11-18(29)26-15-7-3-4-8-16(15)27/h1-10,25H,11-12H2,(H,26,29)
InChIKeyALXFOAZVKSSVKD-UHFFFAOYSA-N
MW447.37 g/mol
LogP2.89
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate (PubChem CID 3907000) has the molecular formula C21H16F3N3O5 and a molecular weight of 447.37 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate
PubChem CID3907000
Molecular FormulaC21H16F3N3O5
Molecular Weight447.37 g/mol
Exact Mass447.10
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate
SMILESO=C1CN(C(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c2ccccc2N1
InChIInChI=1S/C21H16F3N3O5/c22-21(23,24)17(28)9-10-25-14-6-2-1-5-13(14)20(31)32-12-19(30)27-11-18(29)26-15-7-3-4-8-16(15)27/h1-10,25H,11-12H2,(H,26,29)
InChIKeyALXFOAZVKSSVKD-UHFFFAOYSA-N
XLogP2.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,4-difluorobenzoate
CID 2645908
(2-anilino-2-oxoethyl) 2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]benzoate
CID 7953850
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
CID 7149179
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355456
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-methylbenzoate
CID 2506258
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4035522
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191513
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672623
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7758909

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate (CID 3907000) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate is O=C1CN(C(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate?
The InChIKey is ALXFOAZVKSSVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5/c22-21(23,24)17(28)9-10-25-14-6-2-1-5-13(14)20(31)32-12-19(30)27-11-18(29)26-15-7-3-4-8-16(15)27/h1-10,25H,11-12H2,(H,26,29).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate has a molecular weight of 447.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]benzoate is sourced from PubChem (CID 3907000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).