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

C17H13F2NO6 — CID 140834109

IUPAC[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,9-3-4-10(18)11(19)7-9)26-16(14)20-12(22)5-6-13(20)23/h3-4,7H,5-6H2,1-2H3
InChIKeyIRRLJLSJPLAEHP-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.66
Rot. Bonds3

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

[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834109) has the molecular formula C17H13F2NO6 and a molecular weight of 365.29 g/mol. Its IUPAC name is [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834109
Molecular FormulaC17H13F2NO6
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Name[5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,9-3-4-10(18)11(19)7-9)26-16(14)20-12(22)5-6-13(20)23/h3-4,7H,5-6H2,1-2H3
InChIKeyIRRLJLSJPLAEHP-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-(2,6-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834378
[5-(4-chlorophenyl)-2-(2,5-dihydroxypyrrol-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 123420434
1-[5-(5-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833634
[5-(4-chloro-3-fluorophenyl)-2-(ethoxycarbonylamino)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834404
5-amino-2-(3,4-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90082264
[2-(3-bromopropylsulfonylamino)-5-(3-chloro-4-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140834097
[2-(benzenesulfonamido)-5-(3,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833963
[2-benzamido-5-(3,5-difluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833950
1-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140834369
[2-(methanesulfonamido)-5-methyl-5-naphthalen-2-yl-4-oxofuran-3-yl] acetate
CID 140834227
[2-[ethylsulfonyl(methyl)amino]-5-(4-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 175463079
1-[5-(3-chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833727

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834109) is [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(3,4-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)(c2ccc(F)c(F)c2)C1=O.
What is the InChIKey of [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is IRRLJLSJPLAEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO6/c1-8(21)25-14-15(24)17(2,9-3-4-10(18)11(19)7-9)26-16(14)20-12(22)5-6-13(20)23/h3-4,7H,5-6H2,1-2H3.
What are the key properties of [5-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(3,4-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-(3,4-difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).