4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide

C15H15BrFNO4 — CID 140833581

IUPAC4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccccc2F)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H15BrFNO4/c1-15(9-5-2-3-6-10(9)17)13(21)12(20)14(22-15)18-11(19)7-4-8-16/h2-3,5-6,20H,4,7-8H2,1H3,(H,18,19)
InChIKeyMLNSYDMVIIKLQE-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.66
Rot. Bonds5

About 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide

4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (PubChem CID 140833581) has the molecular formula C15H15BrFNO4 and a molecular weight of 372.19 g/mol. Its IUPAC name is 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
PubChem CID140833581
Molecular FormulaC15H15BrFNO4
Molecular Weight372.19 g/mol
Exact Mass371.02
IUPAC Name4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccccc2F)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H15BrFNO4/c1-15(9-5-2-3-6-10(9)17)13(21)12(20)14(22-15)18-11(19)7-4-8-16/h2-3,5-6,20H,4,7-8H2,1H3,(H,18,19)
InChIKeyMLNSYDMVIIKLQE-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (CID 140833581) is 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is CC1(c2ccccc2F)OC(NC(=O)CCCBr)=C(O)C1=O.
What is the InChIKey of 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The InChIKey is MLNSYDMVIIKLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO4/c1-15(9-5-2-3-6-10(9)17)13(21)12(20)14(22-15)18-11(19)7-4-8-16/h2-3,5-6,20H,4,7-8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide has a molecular weight of 372.19 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(2-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is sourced from PubChem (CID 140833581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).