4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid

C22H14O4 — CID 22140387

IUPAC4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
SMILESC#Cc1cc(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H14O4/c1-2-14-11-19(15-3-7-17(8-4-15)21(23)24)13-20(12-14)16-5-9-18(10-6-16)22(25)26/h1,3-13H,(H,23,24)(H,25,26)
InChIKeyBCRIJGZIMZBGFO-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.40
Rot. Bonds4

About 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid

4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid (PubChem CID 22140387) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
PubChem CID22140387
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid
SMILESC#Cc1cc(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H14O4/c1-2-14-11-19(15-3-7-17(8-4-15)21(23)24)13-20(12-14)16-5-9-18(10-6-16)22(25)26/h1,3-13H,(H,23,24)(H,25,26)
InChIKeyBCRIJGZIMZBGFO-UHFFFAOYSA-N
XLogP4.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]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

4-ethynylbenzoic acid;hydrochloride
CID 87425407
4-[3,5-bis(4-hydroxyphenyl)phenyl]benzoic acid
CID 139775356
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
ethynylbenzene;4-methylbenzoic acid
CID 174779581
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[3,5-bis(4-phosphonophenyl)phenyl]benzoic acid
CID 170897746
3-[4-[3-ethynyl-5-[4-[3-oxo-5-phenyl-2,4-bis(4-phenylphenyl)cyclopenta-1,4-dien-1-yl]phenyl]phenyl]phenyl]-4-phenyl-2,5-bis(4-phenylphenyl)cyclopenta-2,4-dien-1-one
CID 89124995
4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid
CID 102428767
4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
CID 162398820
oxophosphane;terephthalic acid
CID 175391404
3-ethynylbenzoic acid
CID 15897047

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid (CID 22140387) is 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid is C#Cc1cc(-c2ccc(C(=O)O)cc2)cc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid?
The InChIKey is BCRIJGZIMZBGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c1-2-14-11-19(15-3-7-17(8-4-15)21(23)24)13-20(12-14)16-5-9-18(10-6-16)22(25)26/h1,3-13H,(H,23,24)(H,25,26).
What are the key properties of 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid?
4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenyl)-5-ethynylphenyl]benzoic acid is sourced from PubChem (CID 22140387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).