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

C15H14BrF2NO4 — CID 140833749

IUPAC4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccc(F)cc2F)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H14BrF2NO4/c1-15(9-5-4-8(17)7-10(9)18)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)
InChIKeyCGHCZYLCXFLTFM-UHFFFAOYSA-N
MW390.18 g/mol
LogP2.80
Rot. Bonds5

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

4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (PubChem CID 140833749) has the molecular formula C15H14BrF2NO4 and a molecular weight of 390.18 g/mol. Its IUPAC name is 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
PubChem CID140833749
Molecular FormulaC15H14BrF2NO4
Molecular Weight390.18 g/mol
Exact Mass389.01
IUPAC Name4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
SMILESCC1(c2ccc(F)cc2F)OC(NC(=O)CCCBr)=C(O)C1=O
InChIInChI=1S/C15H14BrF2NO4/c1-15(9-5-4-8(17)7-10(9)18)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)
InChIKeyCGHCZYLCXFLTFM-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.18
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-2-(4-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080593
5-Amino-2-(2,5-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080790
5-Amino-2-(2-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90080994
5-Amino-2-(2,4-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90081085
5-Amino-2-(2,6-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90081531
5-Amino-2-(3-fluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90081556
5-Amino-2-(2,3-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90081711
5-Amino-2-(3,5-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90082250
5-Amino-2-(3,4-difluorophenyl)-4-hydroxy-2-methylfuran-3-one
CID 90082264
4-bromo-N-[5-(3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
CID 132139296
3-bromo-N-[5-(3-fluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
CID 132139303
3-bromo-N-[5-(2,5-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]propane-1-sulfonamide
CID 132139309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide (CID 140833749) is 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is CC1(c2ccc(F)cc2F)OC(NC(=O)CCCBr)=C(O)C1=O.
What is the InChIKey of 4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
The InChIKey is CGHCZYLCXFLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO4/c1-15(9-5-4-8(17)7-10(9)18)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-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide?
4-bromo-N-[5-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide has a molecular weight of 390.18 g/mol, XLogP of 2.80, 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-(2,4-difluorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide is sourced from PubChem (CID 140833749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).