4-(2-phenylethynyl)benzoyl chloride;hydrochloride

C15H10Cl2O — CID 141166911

IUPAC4-(2-phenylethynyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H9ClO.ClH/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;/h1-5,8-11H;1H
InChIKeyYBOYRJDRVKELOL-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.89
Rot. Bonds1

About 4-(2-phenylethynyl)benzoyl chloride;hydrochloride

4-(2-phenylethynyl)benzoyl chloride;hydrochloride (PubChem CID 141166911) has the molecular formula C15H10Cl2O and a molecular weight of 277.15 g/mol. Its IUPAC name is 4-(2-phenylethynyl)benzoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-(2-phenylethynyl)benzoyl chloride;hydrochloride
PubChem CID141166911
Molecular FormulaC15H10Cl2O
Molecular Weight277.15 g/mol
Exact Mass276.01
IUPAC Name4-(2-phenylethynyl)benzoyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H9ClO.ClH/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;/h1-5,8-11H;1H
InChIKeyYBOYRJDRVKELOL-UHFFFAOYSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynyl)benzoyl chloride;hydrochloride 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-(2-phenylethynyl)benzoyl chloride;hydrochloride?
The IUPAC name of 4-(2-phenylethynyl)benzoyl chloride;hydrochloride (CID 141166911) is 4-(2-phenylethynyl)benzoyl chloride;hydrochloride.
What is the SMILES notation for 4-(2-phenylethynyl)benzoyl chloride;hydrochloride?
The canonical SMILES for 4-(2-phenylethynyl)benzoyl chloride;hydrochloride is Cl.O=C(Cl)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)benzoyl chloride;hydrochloride?
The InChIKey is YBOYRJDRVKELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO.ClH/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;/h1-5,8-11H;1H.
What are the key properties of 4-(2-phenylethynyl)benzoyl chloride;hydrochloride?
4-(2-phenylethynyl)benzoyl chloride;hydrochloride has a molecular weight of 277.15 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)benzoyl chloride;hydrochloride is sourced from PubChem (CID 141166911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).