4-[2-(4-phenylphenyl)ethynyl]phthalic acid

C22H14O4 — CID 11537443

IUPAC4-[2-(4-phenylphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C22H14O4/c23-21(24)19-13-10-16(14-20(19)22(25)26)7-6-15-8-11-18(12-9-15)17-4-2-1-3-5-17/h1-5,8-14H,(H,23,24)(H,25,26)
InChIKeyAJRODDMSVALWNY-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.15
Rot. Bonds3

About 4-[2-(4-phenylphenyl)ethynyl]phthalic acid

4-[2-(4-phenylphenyl)ethynyl]phthalic acid (PubChem CID 11537443) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-(4-phenylphenyl)ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(4-phenylphenyl)ethynyl]phthalic acid
PubChem CID11537443
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name4-[2-(4-phenylphenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C22H14O4/c23-21(24)19-13-10-16(14-20(19)22(25)26)7-6-15-8-11-18(12-9-15)17-4-2-1-3-5-17/h1-5,8-14H,(H,23,24)(H,25,26)
InChIKeyAJRODDMSVALWNY-UHFFFAOYSA-N
XLogP4.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
1,1'-biphenyl;4-(3,4-dicarboxyphenoxy)sulfanyloxyphthalic acid
CID 69061581
1,2-dimethyl-4-[2-(4-phenylphenyl)ethynyl]benzene
CID 143505044
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]phthalic acid?
The IUPAC name of 4-[2-(4-phenylphenyl)ethynyl]phthalic acid (CID 11537443) is 4-[2-(4-phenylphenyl)ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-(4-phenylphenyl)ethynyl]phthalic acid?
The canonical SMILES for 4-[2-(4-phenylphenyl)ethynyl]phthalic acid is O=C(O)c1ccc(C#Cc2ccc(-c3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[2-(4-phenylphenyl)ethynyl]phthalic acid?
The InChIKey is AJRODDMSVALWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-21(24)19-13-10-16(14-20(19)22(25)26)7-6-15-8-11-18(12-9-15)17-4-2-1-3-5-17/h1-5,8-14H,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(4-phenylphenyl)ethynyl]phthalic acid?
4-[2-(4-phenylphenyl)ethynyl]phthalic acid has a molecular weight of 342.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenylphenyl)ethynyl]phthalic acid is sourced from PubChem (CID 11537443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).