6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid

C26H14O4 — CID 132539761

IUPAC6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C#CC#Cc3ccc4cc(C(=O)O)ccc4c3)ccc2c1
InChIInChI=1S/C26H14O4/c27-25(28)23-11-9-19-13-17(5-7-21(19)15-23)3-1-2-4-18-6-8-22-16-24(26(29)30)12-10-20(22)14-18/h5-16H,(H,27,28)(H,29,30)
InChIKeyPUFJEYUYHUKUHD-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.79
Rot. Bonds2

About 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid

6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid (PubChem CID 132539761) has the molecular formula C26H14O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
PubChem CID132539761
Molecular FormulaC26H14O4
Molecular Weight390.39 g/mol
Exact Mass390.09
IUPAC Name6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2cc(C#CC#Cc3ccc4cc(C(=O)O)ccc4c3)ccc2c1
InChIInChI=1S/C26H14O4/c27-25(28)23-11-9-19-13-17(5-7-21(19)15-23)3-1-2-4-18-6-8-22-16-24(26(29)30)12-10-20(22)14-18/h5-16H,(H,27,28)(H,29,30)
InChIKeyPUFJEYUYHUKUHD-UHFFFAOYSA-N
XLogP4.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic 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

bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
magnesium;hydride;naphthalene-2,6-dicarboxylic acid
CID 173052863
naphthalene-2-carboxylic acid
CID 175967775
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
hexacene-2-carboxylic acid
CID 87430666

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid (CID 132539761) is 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid is O=C(O)c1ccc2cc(C#CC#Cc3ccc4cc(C(=O)O)ccc4c3)ccc2c1.
What is the InChIKey of 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid?
The InChIKey is PUFJEYUYHUKUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14O4/c27-25(28)23-11-9-19-13-17(5-7-21(19)15-23)3-1-2-4-18-6-8-22-16-24(26(29)30)12-10-20(22)14-18/h5-16H,(H,27,28)(H,29,30).
What are the key properties of 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid?
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid has a molecular weight of 390.39 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 6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 132539761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).