4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one

C13H11BrO3 — CID 46228630

IUPAC4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1C=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C13H11BrO3/c1-8(15)6-11-7-12(13(16)17-11)9-2-4-10(14)5-3-9/h2-5,7,11H,6H2,1H3
InChIKeyDAWNXSDCOMDLGI-UHFFFAOYSA-N
MW295.13 g/mol
LogP2.74
Rot. Bonds3

About 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one

4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one (PubChem CID 46228630) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one
PubChem CID46228630
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one
SMILESCC(=O)CC1C=C(c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C13H11BrO3/c1-8(15)6-11-7-12(13(16)17-11)9-2-4-10(14)5-3-9/h2-5,7,11H,6H2,1H3
InChIKeyDAWNXSDCOMDLGI-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one 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-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one?
The IUPAC name of 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one (CID 46228630) is 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one is CC(=O)CC1C=C(c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one?
The InChIKey is DAWNXSDCOMDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c1-8(15)6-11-7-12(13(16)17-11)9-2-4-10(14)5-3-9/h2-5,7,11H,6H2,1H3.
What are the key properties of 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one?
4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one has a molecular weight of 295.13 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(2-oxopropyl)-2H-furan-5-one is sourced from PubChem (CID 46228630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).