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

C15H15BrClNO4 — CID 140681903

IUPAC4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide
SMILESCC1=C(O)C(=O)C(NC(=O)CCCBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C15H15BrClNO4/c1-9-13(20)14(21)15(22-9,18-12(19)3-2-8-16)10-4-6-11(17)7-5-10/h4-7,20H,2-3,8H2,1H3,(H,18,19)
InChIKeyMSELIQOGZUVLNB-UHFFFAOYSA-N
MW388.65 g/mol
LogP3.17
Rot. Bonds5

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

4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide (PubChem CID 140681903) has the molecular formula C15H15BrClNO4 and a molecular weight of 388.65 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide
PubChem CID140681903
Molecular FormulaC15H15BrClNO4
Molecular Weight388.65 g/mol
Exact Mass386.99
IUPAC Name4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide
SMILESCC1=C(O)C(=O)C(NC(=O)CCCBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C15H15BrClNO4/c1-9-13(20)14(21)15(22-9,18-12(19)3-2-8-16)10-4-6-11(17)7-5-10/h4-7,20H,2-3,8H2,1H3,(H,18,19)
InChIKeyMSELIQOGZUVLNB-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.65
LogP ≤ 53.17
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-Acetamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681885
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]benzamide
CID 140681886
[5-(4-Chlorophenyl)-5-(ethoxycarbonylamino)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681888
N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]acetamide
CID 140681891
1-[2-(4-Chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]pyrrolidin-2-one
CID 140681893
ethyl N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]carbamate
CID 140681898
[5-Benzamido-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681899
1-[2-(4-Chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]pyrrolidine-2,5-dione
CID 140681900
[5-(4-Bromobutanoylamino)-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 140681902
4-bromo-N-[5-(4-chlorophenyl)-3-hydroxy-5-methyl-4-oxofuran-2-yl]butanamide
CID 140833765
[5-[[(E)-4-bromobut-2-enoyl]amino]-5-(4-chlorophenyl)-2-methyl-4-oxofuran-3-yl] acetate
CID 141631183

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide?
The IUPAC name of 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide (CID 140681903) is 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide.
What is the SMILES notation for 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide?
The canonical SMILES for 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide is CC1=C(O)C(=O)C(NC(=O)CCCBr)(c2ccc(Cl)cc2)O1.
What is the InChIKey of 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide?
The InChIKey is MSELIQOGZUVLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO4/c1-9-13(20)14(21)15(22-9,18-12(19)3-2-8-16)10-4-6-11(17)7-5-10/h4-7,20H,2-3,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide?
4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide has a molecular weight of 388.65 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-chlorophenyl)-4-hydroxy-5-methyl-3-oxofuran-2-yl]butanamide is sourced from PubChem (CID 140681903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).