[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate

C17H13F2NO6 — CID 140834378

IUPAC[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2c(F)cccc2F)C1=O
InChIInChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,13-9(18)4-3-5-10(13)19)26-16(14)20-11(22)6-7-12(20)23/h3-5H,6-7H2,1-2H3
InChIKeyDXRRJDNTSZXAFK-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.66
Rot. Bonds3

About [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate

[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834378) has the molecular formula C17H13F2NO6 and a molecular weight of 365.29 g/mol. Its IUPAC name is [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834378
Molecular FormulaC17H13F2NO6
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Name[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2c(F)cccc2F)C1=O
InChIInChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,13-9(18)4-3-5-10(13)19)26-16(14)20-11(22)6-7-12(20)23/h3-5H,6-7H2,1-2H3
InChIKeyDXRRJDNTSZXAFK-UHFFFAOYSA-N
XLogP1.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834109
[3-acetyloxy-5-(2-chloro-6-fluorophenyl)-5-methyl-4-oxofuran-2-yl]carbamic acid
CID 151717686
[2-amino-5-(2,3-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834024
[5-methyl-4-oxo-2-(2-oxopyrrolidin-1-yl)-5-pyridin-4-ylfuran-3-yl] acetate
CID 140834002
1-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833727
1-[5-(5-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833634
[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 123420434
[3-(2,5-dioxopyrrolidin-1-yl)phenyl] acetate
CID 761230
1-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140834369
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
5-(2,6-difluorophenyl)-5-methyl-4-oxofuran-2-carboxylic acid
CID 11322762
[2-benzamido-5-(3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834170

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834378) is [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2c(F)cccc2F)C1=O.
What is the InChIKey of [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is DXRRJDNTSZXAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,13-9(18)4-3-5-10(13)19)26-16(14)20-11(22)6-7-12(20)23/h3-5H,6-7H2,1-2H3.
What are the key properties of [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 365.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).