8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid

C24H14O4 — CID 139949341

IUPAC8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2ccc3ccccc3c2)c2c(C(=O)O)cccc2c1
InChIInChI=1S/C24H14O4/c25-23(26)20-13-18-6-3-7-21(24(27)28)22(18)19(14-20)11-9-15-8-10-16-4-1-2-5-17(16)12-15/h1-8,10,12-14H,(H,25,26)(H,27,28)
InChIKeyBZHOZNZQUOMGLV-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.79
Rot. Bonds2

About 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid

8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid (PubChem CID 139949341) has the molecular formula C24H14O4 and a molecular weight of 366.37 g/mol. Its IUPAC name is 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
PubChem CID139949341
Molecular FormulaC24H14O4
Molecular Weight366.37 g/mol
Exact Mass366.09
IUPAC Name8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2ccc3ccccc3c2)c2c(C(=O)O)cccc2c1
InChIInChI=1S/C24H14O4/c25-23(26)20-13-18-6-3-7-21(24(27)28)22(18)19(14-20)11-9-15-8-10-16-4-1-2-5-17(16)12-15/h1-8,10,12-14H,(H,25,26)(H,27,28)
InChIKeyBZHOZNZQUOMGLV-UHFFFAOYSA-N
XLogP4.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.79
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-[2-carboxy-6-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-3-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949297
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
CID 139949288
3-[2-[3-carboxy-2-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]-2-(2-naphthalen-2-ylethynyl)benzoic acid
CID 139949322
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
naphthalene-2-carboxylic acid
CID 175967775
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
8-prop-2-enylnaphthalene-1,6-dicarboxylic acid
CID 139984792
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963

Frequently Asked Questions

What is the IUPAC name of 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid?
The IUPAC name of 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid (CID 139949341) is 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid is O=C(O)c1cc(C#Cc2ccc3ccccc3c2)c2c(C(=O)O)cccc2c1.
What is the InChIKey of 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid?
The InChIKey is BZHOZNZQUOMGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O4/c25-23(26)20-13-18-6-3-7-21(24(27)28)22(18)19(14-20)11-9-15-8-10-16-4-1-2-5-17(16)12-15/h1-8,10,12-14H,(H,25,26)(H,27,28).
What are the key properties of 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid?
8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 4.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-naphthalen-2-ylethynyl)naphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 139949341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).