4-(2-phenylethynyl)benzoate

C15H9O2- — CID 7176510

IUPAC4-(2-phenylethynyl)benzoate
SMILESO=C([O-])c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)/p-1
InChIKeyOGZUGPOTBGMCLE-UHFFFAOYSA-M
MW221.23 g/mol
LogP1.45
Rot. Bonds1

About 4-(2-phenylethynyl)benzoate

4-(2-phenylethynyl)benzoate (PubChem CID 7176510) has the molecular formula C15H9O2- and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name4-(2-phenylethynyl)benzoate
PubChem CID7176510
Molecular FormulaC15H9O2-
Molecular Weight221.23 g/mol
Exact Mass221.06
IUPAC Name4-(2-phenylethynyl)benzoate
SMILESO=C([O-])c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)/p-1
InChIKeyOGZUGPOTBGMCLE-UHFFFAOYSA-M
XLogP1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynyl)benzoate 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)benzoate?
The IUPAC name of 4-(2-phenylethynyl)benzoate (CID 7176510) is 4-(2-phenylethynyl)benzoate.
What is the SMILES notation for 4-(2-phenylethynyl)benzoate?
The canonical SMILES for 4-(2-phenylethynyl)benzoate is O=C([O-])c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)benzoate?
The InChIKey is OGZUGPOTBGMCLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,16,17)/p-1.
What are the key properties of 4-(2-phenylethynyl)benzoate?
4-(2-phenylethynyl)benzoate has a molecular weight of 221.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 7176510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).