5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid

C22H14O5 — CID 67519915

IUPAC5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2cccc(C#Cc3ccccc3)c2)cc(C(=O)O)c1
InChIInChI=1S/C22H14O5/c23-21(24)17-12-18(22(25)26)14-20(13-17)27-19-8-4-7-16(11-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26)
InChIKeyHJSVPOGPZBXHFG-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.28
Rot. Bonds4

About 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid

5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 67519915) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
PubChem CID67519915
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2cccc(C#Cc3ccccc3)c2)cc(C(=O)O)c1
InChIInChI=1S/C22H14O5/c23-21(24)17-12-18(22(25)26)14-20(13-17)27-19-8-4-7-16(11-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26)
InChIKeyHJSVPOGPZBXHFG-UHFFFAOYSA-N
XLogP4.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic 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-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
[4-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-[4-[4-[2-[3-[4-[4-[3-(2-phenylethynyl)phenoxy]benzoyl]phenoxy]phenyl]ethynyl]phenoxy]phenyl]methanone
CID 59782555
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
5-[4-(2-quinolin-2-ylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 139967549
3-iodo-5-phenoxybenzoic acid
CID 139966945
3-bromo-5-phenoxybenzoic acid
CID 102823557
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
3-naphthalen-2-yloxybenzoic acid
CID 10587676
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid (CID 67519915) is 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Oc2cccc(C#Cc3ccccc3)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is HJSVPOGPZBXHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c23-21(24)17-12-18(22(25)26)14-20(13-17)27-19-8-4-7-16(11-19)10-9-15-5-2-1-3-6-15/h1-8,11-14H,(H,23,24)(H,25,26).
What are the key properties of 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid?
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67519915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).