2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid

C25H43NO11 — CID 69400180

IUPAC2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid
SMILESCOCCOCCOC(CCc1cnccc1CC(=O)O)(OCCOCCOC)OCCOCCOC
InChIInChI=1S/C25H43NO11/c1-29-8-11-32-14-17-35-25(36-18-15-33-12-9-30-2,37-19-16-34-13-10-31-3)6-4-23-21-26-7-5-22(23)20-24(27)28/h5,7,21H,4,6,8-20H2,1-3H3,(H,27,28)
InChIKeyHIAKQQMHYASELV-UHFFFAOYSA-N
MW533.62 g/mol
LogP1.33
Rot. Bonds26

About 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid

2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid (PubChem CID 69400180) has the molecular formula C25H43NO11 and a molecular weight of 533.62 g/mol. Its IUPAC name is 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid
PubChem CID69400180
Molecular FormulaC25H43NO11
Molecular Weight533.62 g/mol
Exact Mass533.28
IUPAC Name2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid
SMILESCOCCOCCOC(CCc1cnccc1CC(=O)O)(OCCOCCOC)OCCOCCOC
InChIInChI=1S/C25H43NO11/c1-29-8-11-32-14-17-35-25(36-18-15-33-12-9-30-2,37-19-16-34-13-10-31-3)6-4-23-21-26-7-5-22(23)20-24(27)28/h5,7,21H,4,6,8-20H2,1-3H3,(H,27,28)
InChIKeyHIAKQQMHYASELV-UHFFFAOYSA-N
XLogP1.33
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-2-pyridinyl]acetic acid
CID 69401515
1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one
CID 102927478
4-[2-(2-methoxyethoxy)ethoxy]pyridine-3-carboxylic acid
CID 102383084
3-(2-methoxyethoxymethyl)pyridine-4-carboxamide
CID 142949470
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-fluoropyridine-4-carboxylate
CID 105076040
2-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]acetic acid
CID 84676768
2-[2-methoxyethyl-[(3-methyl-4-pyridinyl)methylcarbamoyl]amino]acetic acid
CID 114701353
4-[2-(2-methoxyethoxy)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 114244377
4-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81243550
1-[3-[4-(methoxymethoxy)butyl]-4-pyridinyl]-3-naphthalen-1-ylbutan-2-one
CID 20747656
3-(3-methyl-4-pyridinyl)propanoic acid
CID 66322322
N-[[4-[3-(2-methoxyethoxy)propoxy]-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 103405855

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid (CID 69400180) is 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid is COCCOCCOC(CCc1cnccc1CC(=O)O)(OCCOCCOC)OCCOCCOC.
What is the InChIKey of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid?
The InChIKey is HIAKQQMHYASELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO11/c1-29-8-11-32-14-17-35-25(36-18-15-33-12-9-30-2,37-19-16-34-13-10-31-3)6-4-23-21-26-7-5-22(23)20-24(27)28/h5,7,21H,4,6,8-20H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid?
2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid has a molecular weight of 533.62 g/mol, XLogP of 1.33, 26 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3,3-tris[2-(2-methoxyethoxy)ethoxy]propyl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 69400180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).