ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate

C18H16F3N3O4 — CID 22097162

IUPACethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C18H16F3N3O4/c1-2-28-15(25)5-8-24-14-10-13(23-6-3-4-7-23)11(18(19,20)21)9-12(14)22-16(26)17(24)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,22,26)
InChIKeyWZPYIZVVSNKZBT-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate

ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate (PubChem CID 22097162) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate
PubChem CID22097162
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Nameethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21
InChIInChI=1S/C18H16F3N3O4/c1-2-28-15(25)5-8-24-14-10-13(23-6-3-4-7-23)11(18(19,20)21)9-12(14)22-16(26)17(24)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,22,26)
InChIKeyWZPYIZVVSNKZBT-UHFFFAOYSA-N
XLogP2.45
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate?
The IUPAC name of ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate (CID 22097162) is ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate is CCOC(=O)CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3cccc3)cc21.
What is the InChIKey of ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate?
The InChIKey is WZPYIZVVSNKZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-2-28-15(25)5-8-24-14-10-13(23-6-3-4-7-23)11(18(19,20)21)9-12(14)22-16(26)17(24)27/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,22,26).
What are the key properties of ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate?
ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate has a molecular weight of 395.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3-dioxo-7-pyrrol-1-yl-6-(trifluoromethyl)-4H-quinoxalin-1-yl]propanoate is sourced from PubChem (CID 22097162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).