2-[3-(2-phenylethynyl)phenyl]acetic acid

C16H12O2 — CID 69085566

IUPAC2-[3-(2-phenylethynyl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C16H12O2/c17-16(18)12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11H,12H2,(H,17,18)
InChIKeyZLRAITVSGOWJEZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.71
Rot. Bonds2

About 2-[3-(2-phenylethynyl)phenyl]acetic acid

2-[3-(2-phenylethynyl)phenyl]acetic acid (PubChem CID 69085566) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[3-(2-phenylethynyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-phenylethynyl)phenyl]acetic acid
PubChem CID69085566
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name2-[3-(2-phenylethynyl)phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C16H12O2/c17-16(18)12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11H,12H2,(H,17,18)
InChIKeyZLRAITVSGOWJEZ-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.71
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-(3-benzylphenyl)acetic acid
CID 22590987
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
formaldehyde;2-phenylacetic acid
CID 70638018
calcium;hydride;2-phenylacetic acid
CID 173132712
2-[3-(N-phenylanilino)phenyl]acetic acid
CID 170886645
2-[3-[hydroxy(phenyl)methyl]phenyl]acetic acid
CID 150412934
1-butyl-3-(2-phenylethynyl)benzene
CID 139636204
2-phenylacetic acid;propanedioic acid
CID 159349511

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylethynyl)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-phenylethynyl)phenyl]acetic acid (CID 69085566) is 2-[3-(2-phenylethynyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-phenylethynyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-phenylethynyl)phenyl]acetic acid is O=C(O)Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 2-[3-(2-phenylethynyl)phenyl]acetic acid?
The InChIKey is ZLRAITVSGOWJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c17-16(18)12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11H,12H2,(H,17,18).
What are the key properties of 2-[3-(2-phenylethynyl)phenyl]acetic acid?
2-[3-(2-phenylethynyl)phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylethynyl)phenyl]acetic acid is sourced from PubChem (CID 69085566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).