2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid

C23H14O3 — CID 118078493

IUPAC2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2occc2c1
InChIInChI=1S/C23H14O3/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25)
InChIKeyVERZNZWIAMNNSS-UHFFFAOYSA-N
MW338.36 g/mol
LogP5.20
Rot. Bonds2

About 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid

2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078493) has the molecular formula C23H14O3 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
PubChem CID118078493
Molecular FormulaC23H14O3
Molecular Weight338.36 g/mol
Exact Mass338.09
IUPAC Name2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2occc2c1
InChIInChI=1S/C23H14O3/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25)
InChIKeyVERZNZWIAMNNSS-UHFFFAOYSA-N
XLogP5.20
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.36
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
CID 118078114
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
5-(1-benzofuran-5-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82387639
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid (CID 118078493) is 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid is O=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2occc2c1.
What is the InChIKey of 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is VERZNZWIAMNNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O3/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25).
What are the key properties of 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid?
2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).