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

C17H13ClFNO6 — CID 140833949

IUPAC[5-(4-chloro-3-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)c(F)c2)C1=O
InChIInChI=1S/C17H13ClFNO6/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
InChIKeyLMELZSALVFRVPU-UHFFFAOYSA-N
MW381.74 g/mol
LogP2.17
Rot. Bonds3

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

[5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140833949) has the molecular formula C17H13ClFNO6 and a molecular weight of 381.74 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140833949
Molecular FormulaC17H13ClFNO6
Molecular Weight381.74 g/mol
Exact Mass381.04
IUPAC Name[5-(4-chloro-3-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)c(F)c2)C1=O
InChIInChI=1S/C17H13ClFNO6/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
InChIKeyLMELZSALVFRVPU-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'}

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Related Compounds

CID 90081009
CID 90081009
CID 90081361
CID 90081361
CID 132139298
CID 132139298
CID 140833559
CID 140833559
CID 140833564
CID 140833564
CID 140833587
CID 140833587
CID 140833602
CID 140833602
CID 140833629
CID 140833629
CID 140833632
CID 140833632
CID 140833634
CID 140833634
CID 140833640
CID 140833640
CID 140833644
CID 140833644

Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140833949) is [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-3-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)c(F)c2)C1=O.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is LMELZSALVFRVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO6/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-(4-chloro-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate?
[5-(4-chloro-3-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-3-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140833949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).