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

C15H14BrClFNO4 — CID 140833558

IUPAC4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccc(F)cc2Cl)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H14BrClFNO4/c1-15(9-5-4-8(18)7-10(9)17)13(22)12(21)14(23-15)19-11(20)3-2-6-16/h4-5,7,21H,2-3,6H2,1H3,(H,19,20)
InChIKeyAJYSPQDEDGYPNS-UHFFFAOYSA-N
MW406.64 g/mol
LogP3.31
Rot. Bonds5

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

4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (PubChem CID 140833558) has the molecular formula C15H14BrClFNO4 and a molecular weight of 406.64 g/mol. Its IUPAC name is 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
PubChem CID140833558
Molecular FormulaC15H14BrClFNO4
Molecular Weight406.64 g/mol
Exact Mass404.98
IUPAC Name4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccc(F)cc2Cl)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H14BrClFNO4/c1-15(9-5-4-8(18)7-10(9)17)13(22)12(21)14(23-15)19-11(20)3-2-6-16/h4-5,7,21H,2-3,6H2,1H3,(H,19,20)
InChIKeyAJYSPQDEDGYPNS-UHFFFAOYSA-N
XLogP3.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (CID 140833558) is 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is CC1(c2ccc(F)cc2Cl)OC(NC(=O)CCCBr)=C(O)C1=O.
What is the InChIKey of 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The InChIKey is AJYSPQDEDGYPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO4/c1-15(9-5-4-8(18)7-10(9)17)13(22)12(21)14(23-15)19-11(20)3-2-6-16/h4-5,7,21H,2-3,6H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
4-bromo-N-[5-(2-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide has a molecular weight of 406.64 g/mol, XLogP of 3.31, 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-chloro-4-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is sourced from PubChem (CID 140833558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).