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

C17H13ClFNO6 — CID 140834006

IUPAC[5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C17H13ClFNO6/c1-8(21)25-14-15(24)17(2,10-4-3-9(18)7-11(10)19)26-16(14)20-12(22)5-6-13(20)23/h3-4,7H,5-6H2,1-2H3
InChIKeyXDFSKQGPOXISKN-UHFFFAOYSA-N
MW381.74 g/mol
LogP2.17
Rot. Bonds3

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

[5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834006) has the molecular formula C17H13ClFNO6 and a molecular weight of 381.74 g/mol. Its IUPAC name is [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834006
Molecular FormulaC17H13ClFNO6
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Name[5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(N2C(=O)CCC2=O)OC(C)(c2ccc(Cl)cc2F)C1=O
InChIInChI=1S/C17H13ClFNO6/c1-8(21)25-14-15(24)17(2,10-4-3-9(18)7-11(10)19)26-16(14)20-12(22)5-6-13(20)23/h3-4,7H,5-6H2,1-2H3
InChIKeyXDFSKQGPOXISKN-UHFFFAOYSA-N
XLogP2.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Amino-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90081009
[2-Amino-5-(4-chloro-2-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
CID 90081361
1-[5-(4-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 132139298
1-[5-(2,3-Difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833559
1-[5-(2-Chloro-5-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 140833564
1-[5-(2-Chloro-6-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833587
[5-(2,5-Difluorophenyl)-5-methyl-4-oxo-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
CID 140833602
1-[5-(2,5-Difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833629
1-[5-(5-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 140833632
1-[5-(5-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833634
1-[5-(2,4-Difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833640
1-[5-(3-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 140833644

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834006) is [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-2-fluorophenyl)-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(Cl)cc2F)C1=O.
What is the InChIKey of [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is XDFSKQGPOXISKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO6/c1-8(21)25-14-15(24)17(2,10-4-3-9(18)7-11(10)19)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-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 381.74 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).