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

C15H8ClFO2 — CID 138985738

IUPAC4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H8ClFO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h2-3,5-9H,(H,18,19)
InChIKeyMTOHNXJAOGCZNF-UHFFFAOYSA-N
MW274.68 g/mol
LogP3.58
Rot. Bonds1

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

4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid (PubChem CID 138985738) has the molecular formula C15H8ClFO2 and a molecular weight of 274.68 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
PubChem CID138985738
Molecular FormulaC15H8ClFO2
Molecular Weight274.68 g/mol
Exact Mass274.02
IUPAC Name4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C15H8ClFO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h2-3,5-9H,(H,18,19)
InChIKeyMTOHNXJAOGCZNF-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid (CID 138985738) is 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid is O=C(O)c1ccc(Cl)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid?
The InChIKey is MTOHNXJAOGCZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO2/c16-14-8-5-12(15(18)19)9-11(14)4-1-10-2-6-13(17)7-3-10/h2-3,5-9H,(H,18,19).
What are the key properties of 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid?
4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid has a molecular weight of 274.68 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid is sourced from PubChem (CID 138985738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).