1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone

C16H11BrO — CID 86068214

IUPAC1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,1H3
InChIKeyMHLAPZUMEPQHRK-UHFFFAOYSA-N
MW299.17 g/mol
LogP4.05
Rot. Bonds1

About 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone

1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone (PubChem CID 86068214) has the molecular formula C16H11BrO and a molecular weight of 299.17 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
PubChem CID86068214
Molecular FormulaC16H11BrO
Molecular Weight299.17 g/mol
Exact Mass298.00
IUPAC Name1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H11BrO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,1H3
InChIKeyMHLAPZUMEPQHRK-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone 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 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone (CID 86068214) is 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone is CC(=O)c1ccc(C#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone?
The InChIKey is MHLAPZUMEPQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO/c1-12(18)15-8-4-13(5-9-15)2-3-14-6-10-16(17)11-7-14/h4-11H,1H3.
What are the key properties of 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone?
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone has a molecular weight of 299.17 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 86068214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).