[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate

C17H16BrClFNO5 — CID 140834331

IUPAC[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C17H16BrClFNO5/c1-9(22)25-14-15(24)17(2,10-5-6-11(19)12(20)8-10)26-16(14)21-13(23)4-3-7-18/h5-6,8H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyHYXXTBBJXPSRBP-UHFFFAOYSA-N
MW448.67 g/mol
LogP3.32
Rot. Bonds6

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

[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (PubChem CID 140834331) has the molecular formula C17H16BrClFNO5 and a molecular weight of 448.67 g/mol. Its IUPAC name is [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
PubChem CID140834331
Molecular FormulaC17H16BrClFNO5
Molecular Weight448.67 g/mol
Exact Mass446.99
IUPAC Name[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate
SMILESCC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C17H16BrClFNO5/c1-9(22)25-14-15(24)17(2,10-5-6-11(19)12(20)8-10)26-16(14)21-13(23)4-3-7-18/h5-6,8H,3-4,7H2,1-2H3,(H,21,23)
InChIKeyHYXXTBBJXPSRBP-UHFFFAOYSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The IUPAC name of [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate (CID 140834331) is [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate.
What is the SMILES notation for [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The canonical SMILES for [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is CC(=O)OC1=C(NC(=O)CCCBr)OC(C)(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
The InChIKey is HYXXTBBJXPSRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFNO5/c1-9(22)25-14-15(24)17(2,10-5-6-11(19)12(20)8-10)26-16(14)21-13(23)4-3-7-18/h5-6,8H,3-4,7H2,1-2H3,(H,21,23).
What are the key properties of [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate?
[2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate has a molecular weight of 448.67 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutanoylamino)-5-(4-chloro-3-fluorophenyl)-5-methyl-4-oxofuran-3-yl] acetate is sourced from PubChem (CID 140834331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).