[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate

C16H13ClFNO5 — CID 90082090

IUPAC[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
SMILESCC(=O)Oc1c(N2CCCC2=O)oc(-c2ccc(Cl)c(F)c2)c1O
InChIInChI=1S/C16H13ClFNO5/c1-8(20)23-15-13(22)14(9-4-5-10(17)11(18)7-9)24-16(15)19-6-2-3-12(19)21/h4-5,7,22H,2-3,6H2,1H3
InChIKeyPSXXHTFIWKDLCJ-UHFFFAOYSA-N
MW353.73 g/mol
LogP3.50
Rot. Bonds3

About [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate

[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate (PubChem CID 90082090) has the molecular formula C16H13ClFNO5 and a molecular weight of 353.73 g/mol. Its IUPAC name is [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate.

Molecular Properties

Compound Name[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
PubChem CID90082090
Molecular FormulaC16H13ClFNO5
Molecular Weight353.73 g/mol
Exact Mass353.05
IUPAC Name[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate
SMILESCC(=O)Oc1c(N2CCCC2=O)oc(-c2ccc(Cl)c(F)c2)c1O
InChIInChI=1S/C16H13ClFNO5/c1-8(20)23-15-13(22)14(9-4-5-10(17)11(18)7-9)24-16(15)19-6-2-3-12(19)21/h4-5,7,22H,2-3,6H2,1H3
InChIKeyPSXXHTFIWKDLCJ-UHFFFAOYSA-N
XLogP3.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate?
The IUPAC name of [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate (CID 90082090) is [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate.
What is the SMILES notation for [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate?
The canonical SMILES for [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate is CC(=O)Oc1c(N2CCCC2=O)oc(-c2ccc(Cl)c(F)c2)c1O.
What is the InChIKey of [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate?
The InChIKey is PSXXHTFIWKDLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO5/c1-8(20)23-15-13(22)14(9-4-5-10(17)11(18)7-9)24-16(15)19-6-2-3-12(19)21/h4-5,7,22H,2-3,6H2,1H3.
What are the key properties of [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate?
[5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate has a molecular weight of 353.73 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-3-fluorophenyl)-4-hydroxy-2-(2-oxopyrrolidin-1-yl)furan-3-yl] acetate is sourced from PubChem (CID 90082090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).