4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid

C26H25NO8 — CID 102029205

IUPAC4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESCOCCOCCOCCOc1ccc2cc(C#Cc3cc(C(=O)O)nc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C26H25NO8/c1-32-8-9-33-10-11-34-12-13-35-22-7-6-20-14-18(4-5-21(20)17-22)2-3-19-15-23(25(28)29)27-24(16-19)26(30)31/h4-7,14-17H,8-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyLKERINLDKWZVNE-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.09
Rot. Bonds12

About 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid

4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid (PubChem CID 102029205) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid
PubChem CID102029205
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESCOCCOCCOCCOc1ccc2cc(C#Cc3cc(C(=O)O)nc(C(=O)O)c3)ccc2c1
InChIInChI=1S/C26H25NO8/c1-32-8-9-33-10-11-34-12-13-35-22-7-6-20-14-18(4-5-21(20)17-22)2-3-19-15-23(25(28)29)27-24(16-19)26(30)31/h4-7,14-17H,8-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyLKERINLDKWZVNE-UHFFFAOYSA-N
XLogP3.09
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid (CID 102029205) is 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid is COCCOCCOCCOc1ccc2cc(C#Cc3cc(C(=O)O)nc(C(=O)O)c3)ccc2c1.
What is the InChIKey of 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid?
The InChIKey is LKERINLDKWZVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-32-8-9-33-10-11-34-12-13-35-22-7-6-20-14-18(4-5-21(20)17-22)2-3-19-15-23(25(28)29)27-24(16-19)26(30)31/h4-7,14-17H,8-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid?
4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 479.49 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 102029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).