4-[2-(2-acetylphenyl)ethynyl]benzoic acid

C17H12O3 — CID 70289868

IUPAC4-[2-(2-acetylphenyl)ethynyl]benzoic acid
SMILESCC(=O)c1ccccc1C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12O3/c1-12(18)16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(19)20/h2-5,7-8,10-11H,1H3,(H,19,20)
InChIKeyCKXJXARVGDJDAM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.99
Rot. Bonds2

About 4-[2-(2-acetylphenyl)ethynyl]benzoic acid

4-[2-(2-acetylphenyl)ethynyl]benzoic acid (PubChem CID 70289868) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[2-(2-acetylphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-acetylphenyl)ethynyl]benzoic acid
PubChem CID70289868
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name4-[2-(2-acetylphenyl)ethynyl]benzoic acid
SMILESCC(=O)c1ccccc1C#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12O3/c1-12(18)16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(19)20/h2-5,7-8,10-11H,1H3,(H,19,20)
InChIKeyCKXJXARVGDJDAM-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
CID 15461922
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
1-[2-[2-(4-methoxy-3-methylphenyl)ethynyl]phenyl]ethanone
CID 175203459
4-[2-(4-ethylnaphthalen-1-yl)ethynyl]benzoic acid
CID 129287794
2-[2-(4-methylphenyl)ethynyl]-N-phenylbenzamide
CID 102453859
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-(2-carboxyethynyl)benzoic acid
CID 11106139
1-[2-(4-acetylphenyl)ethynyl]anthracene-9,10-dione
CID 122226295
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
4-acetyl(11C)benzoic acid
CID 11205952

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-acetylphenyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(2-acetylphenyl)ethynyl]benzoic acid (CID 70289868) is 4-[2-(2-acetylphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-acetylphenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(2-acetylphenyl)ethynyl]benzoic acid is CC(=O)c1ccccc1C#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-acetylphenyl)ethynyl]benzoic acid?
The InChIKey is CKXJXARVGDJDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c1-12(18)16-5-3-2-4-14(16)9-6-13-7-10-15(11-8-13)17(19)20/h2-5,7-8,10-11H,1H3,(H,19,20).
What are the key properties of 4-[2-(2-acetylphenyl)ethynyl]benzoic acid?
4-[2-(2-acetylphenyl)ethynyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-acetylphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 70289868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).