4-[2-(3-fluorophenyl)ethynyl]benzoic acid

C15H9FO2 — CID 23533987

IUPAC4-[2-(3-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C15H9FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-3,6-10H,(H,17,18)
InChIKeyAQZZCFKUVBQDBB-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.92
Rot. Bonds1

About 4-[2-(3-fluorophenyl)ethynyl]benzoic acid

4-[2-(3-fluorophenyl)ethynyl]benzoic acid (PubChem CID 23533987) has the molecular formula C15H9FO2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethynyl]benzoic acid
PubChem CID23533987
Molecular FormulaC15H9FO2
Molecular Weight240.23 g/mol
Exact Mass240.06
IUPAC Name4-[2-(3-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIInChI=1S/C15H9FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-3,6-10H,(H,17,18)
InChIKeyAQZZCFKUVBQDBB-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
CID 138543131
6-[2-(3-fluorophenyl)ethynyl]-N-methylpyridine-3-carboxamide
CID 70789104
1-ethenyl-4-[2-(3-fluorophenyl)ethynyl]benzene
CID 89140040
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
1-[1-[4-[2-(3-fluorophenyl)ethynyl]phenyl]ethenyl]azetidin-3-ol
CID 70291705
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
CID 138985738
4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
CID 162688776

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)ethynyl]benzoic acid (CID 23533987) is 4-[2-(3-fluorophenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The InChIKey is AQZZCFKUVBQDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO2/c16-14-3-1-2-12(10-14)5-4-11-6-8-13(9-7-11)15(17)18/h1-3,6-10H,(H,17,18).
What are the key properties of 4-[2-(3-fluorophenyl)ethynyl]benzoic acid?
4-[2-(3-fluorophenyl)ethynyl]benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethynyl]benzoic acid is sourced from PubChem (CID 23533987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).