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

C16H11ClFNO6 — CID 90080225

IUPAC[5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate
SMILESCC(=O)Oc1c(N2C(=O)CCC2=O)oc(-c2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C16H11ClFNO6/c1-7(20)24-15-13(23)14(8-2-3-10(18)9(17)6-8)25-16(15)19-11(21)4-5-12(19)22/h2-3,6,23H,4-5H2,1H3
InChIKeyBGXQKAYPYFGELR-UHFFFAOYSA-N
MW367.72 g/mol
LogP3.02
Rot. Bonds3

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

[5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate (PubChem CID 90080225) has the molecular formula C16H11ClFNO6 and a molecular weight of 367.72 g/mol. Its IUPAC name is [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate.

Molecular Properties

Compound Name[5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate
PubChem CID90080225
Molecular FormulaC16H11ClFNO6
Molecular Weight367.72 g/mol
Exact Mass367.03
IUPAC Name[5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate
SMILESCC(=O)Oc1c(N2C(=O)CCC2=O)oc(-c2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C16H11ClFNO6/c1-7(20)24-15-13(23)14(8-2-3-10(18)9(17)6-8)25-16(15)19-11(21)4-5-12(19)22/h2-3,6,23H,4-5H2,1H3
InChIKeyBGXQKAYPYFGELR-UHFFFAOYSA-N
XLogP3.02
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate?
The IUPAC name of [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate (CID 90080225) is [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate.
What is the SMILES notation for [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate?
The canonical SMILES for [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate is CC(=O)Oc1c(N2C(=O)CCC2=O)oc(-c2ccc(F)c(Cl)c2)c1O.
What is the InChIKey of [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate?
The InChIKey is BGXQKAYPYFGELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO6/c1-7(20)24-15-13(23)14(8-2-3-10(18)9(17)6-8)25-16(15)19-11(21)4-5-12(19)22/h2-3,6,23H,4-5H2,1H3.
What are the key properties of [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate?
[5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate has a molecular weight of 367.72 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)-4-hydroxyfuran-3-yl] acetate is sourced from PubChem (CID 90080225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).