2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid

C28H18O4 — CID 22140305

IUPAC2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2ccccc2C#Cc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C28H18O4/c29-27(30)23-15-16-25(28(31)32)26(18-23)24-12-5-4-10-21(24)14-13-19-7-6-11-22(17-19)20-8-2-1-3-9-20/h1-12,15-18H,(H,29,30)(H,31,32)
InChIKeyFXDCRDJJSKAXDV-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.82
Rot. Bonds4

About 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid

2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid (PubChem CID 22140305) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid.

Molecular Properties

Compound Name2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
PubChem CID22140305
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2ccccc2C#Cc2cccc(-c3ccccc3)c2)c1
InChIInChI=1S/C28H18O4/c29-27(30)23-15-16-25(28(31)32)26(18-23)24-12-5-4-10-21(24)14-13-19-7-6-11-22(17-19)20-8-2-1-3-9-20/h1-12,15-18H,(H,29,30)(H,31,32)
InChIKeyFXDCRDJJSKAXDV-UHFFFAOYSA-N
XLogP5.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.82
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

2-(2-phenylphenyl)terephthalic acid
CID 67851740
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
2-[3-carboxy-2-(2,5-dicarboxyphenyl)phenyl]terephthalic acid
CID 174813174
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
7-[2-(2-phenylphenyl)ethynyl]naphthalene-1,6-dicarboxylic acid
CID 141049159
4-acetyl-3-phenylbenzoic acid
CID 139966982

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid?
The IUPAC name of 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid (CID 22140305) is 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid.
What is the SMILES notation for 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid?
The canonical SMILES for 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2ccccc2C#Cc2cccc(-c3ccccc3)c2)c1.
What is the InChIKey of 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid?
The InChIKey is FXDCRDJJSKAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c29-27(30)23-15-16-25(28(31)32)26(18-23)24-12-5-4-10-21(24)14-13-19-7-6-11-22(17-19)20-8-2-1-3-9-20/h1-12,15-18H,(H,29,30)(H,31,32).
What are the key properties of 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid?
2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid has a molecular weight of 418.45 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid is sourced from PubChem (CID 22140305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).