5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid

C26H16O4 — CID 139949356

IUPAC5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(C#Cc3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C26H16O4/c27-25(28)23-14-22(15-24(16-23)26(29)30)20-10-7-17(8-11-20)5-6-18-9-12-19-3-1-2-4-21(19)13-18/h1-4,7-16H,(H,27,28)(H,29,30)
InChIKeyHSIGYEAKUJFXAC-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.30
Rot. Bonds3

About 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid

5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 139949356) has the molecular formula C26H16O4 and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID139949356
Molecular FormulaC26H16O4
Molecular Weight392.41 g/mol
Exact Mass392.10
IUPAC Name5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(C#Cc3ccc4ccccc4c3)cc2)c1
InChIInChI=1S/C26H16O4/c27-25(28)23-14-22(15-24(16-23)26(29)30)20-10-7-17(8-11-20)5-6-18-9-12-19-3-1-2-4-21(19)13-18/h1-4,7-16H,(H,27,28)(H,29,30)
InChIKeyHSIGYEAKUJFXAC-UHFFFAOYSA-N
XLogP5.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.30
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

3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
CID 139949341
3-chloro-5-naphthalen-2-ylbenzoic acid
CID 53226810
5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
CID 102105468
2-(2-phenylethynyl)anthracene
CID 143875510
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
naphthalene-2-carboxylic acid
CID 175967775
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid (CID 139949356) is 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(C#Cc3ccc4ccccc4c3)cc2)c1.
What is the InChIKey of 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HSIGYEAKUJFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16O4/c27-25(28)23-14-22(15-24(16-23)26(29)30)20-10-7-17(8-11-20)5-6-18-9-12-19-3-1-2-4-21(19)13-18/h1-4,7-16H,(H,27,28)(H,29,30).
What are the key properties of 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid?
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 392.41 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139949356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).