3-(2-phenylethynyl)benzoate

C15H9O2- — CID 6994341

IUPAC3-(2-phenylethynyl)benzoate
SMILESO=C([O-])c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C15H10O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,(H,16,17)/p-1
InChIKeyYVBDUPNCTBINKB-UHFFFAOYSA-M
MW221.23 g/mol
LogP1.45
Rot. Bonds1

About 3-(2-phenylethynyl)benzoate

3-(2-phenylethynyl)benzoate (PubChem CID 6994341) has the molecular formula C15H9O2- and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name3-(2-phenylethynyl)benzoate
PubChem CID6994341
Molecular FormulaC15H9O2-
Molecular Weight221.23 g/mol
Exact Mass221.06
IUPAC Name3-(2-phenylethynyl)benzoate
SMILESO=C([O-])c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C15H10O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,(H,16,17)/p-1
InChIKeyYVBDUPNCTBINKB-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'}

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Related Compounds

4-(2-phenylethynyl)benzoate
CID 7176510
sodium 3-carboxybenzoate
CID 23668865
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
sodium;formaldehyde;benzoate
CID 159976581
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
azanium benzoate
CID 15830
benzoate tetrahydrate
CID 18510013
cerium(3+) tribenzoate
CID 6452877
cobalt(3+) tribenzoate
CID 20537733

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)benzoate?
The IUPAC name of 3-(2-phenylethynyl)benzoate (CID 6994341) is 3-(2-phenylethynyl)benzoate.
What is the SMILES notation for 3-(2-phenylethynyl)benzoate?
The canonical SMILES for 3-(2-phenylethynyl)benzoate is O=C([O-])c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethynyl)benzoate?
The InChIKey is YVBDUPNCTBINKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10O2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-8,11H,(H,16,17)/p-1.
What are the key properties of 3-(2-phenylethynyl)benzoate?
3-(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 3-(2-phenylethynyl)benzoate is sourced from PubChem (CID 6994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).