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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Related Compounds

4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 102029187
4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 22450855
2,7-bis[2-(2-methoxyethoxy)ethoxy]acridine-9-carboxylic acid
CID 59283816
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol
CID 71235102
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
6-(2-methoxyethoxymethoxy)-N-methylnaphthalene-2-carboxamide
CID 141090220

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).