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

C17H14ClNO6 — CID 118262116

IUPAC[5-(4-chlorophenyl)-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)cc2)C1=O
InChIInChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-6H,7-8H2,1-2H3
InChIKeyCHXBRRFXJPDLLE-UHFFFAOYSA-N
MW363.75 g/mol
LogP2.04
Rot. Bonds3

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

[5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 118262116) has the molecular formula C17H14ClNO6 and a molecular weight of 363.75 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID118262116
Molecular FormulaC17H14ClNO6
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Name[5-(4-chlorophenyl)-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)cc2)C1=O
InChIInChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-6H,7-8H2,1-2H3
InChIKeyCHXBRRFXJPDLLE-UHFFFAOYSA-N
XLogP2.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 52.04
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

1-[5-(4-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 132139298
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
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-(3-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 140833644
1-[5-(4-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833722
1-[5-(3-Chloro-2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833727
1-[5-(2-Chloro-5-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140833774
1-[5-(4-Chloro-3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]pyrrolidin-2-one
CID 140833776
[5-(2-Chloro-5-fluorophenyl)-5-methyl-4-oxo-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
CID 140833802
[5-(2,3-Difluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
CID 140833859

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 118262116) is [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chlorophenyl)-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)cc2)C1=O.
What is the InChIKey of [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is CHXBRRFXJPDLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO6/c1-9(20)24-14-15(23)17(2,10-3-5-11(18)6-4-10)25-16(14)19-12(21)7-8-13(19)22/h3-6H,7-8H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 363.75 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 118262116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).