2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol

C28H28N2O5 — CID 102049517

IUPAC2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOCCOc1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1
InChIInChI=1S/C28H28N2O5/c31-16-17-32-18-19-33-20-21-34-22-23-35-28-26(6-4-24-8-12-29-13-9-24)2-1-3-27(28)7-5-25-10-14-30-15-11-25/h1-3,8-15,31H,16-23H2
InChIKeySHIXLEXUKOWORZ-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.70
Rot. Bonds12

About 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol

2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol (PubChem CID 102049517) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
PubChem CID102049517
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol
SMILESOCCOCCOCCOCCOc1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1
InChIInChI=1S/C28H28N2O5/c31-16-17-32-18-19-33-20-21-34-22-23-35-28-26(6-4-24-8-12-29-13-9-24)2-1-3-27(28)7-5-25-10-14-30-15-11-25/h1-3,8-15,31H,16-23H2
InChIKeySHIXLEXUKOWORZ-UHFFFAOYSA-N
XLogP2.70
TPSA82.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

2-(2-phenoxyethoxy)ethanol
CID 7715
2-(2-pyridin-4-ylethynyl)phenol
CID 175485114
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
2-[2-[2-[2-[2-[4-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 102253711
9-carbazol-9-yl-1-(2-pyridin-4-ylethynyl)carbazole
CID 175523015
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
4-[2-[9,10-bis(phenylmethoxy)-6-(2-pyridin-4-ylethynyl)phenanthren-3-yl]ethynyl]pyridine
CID 56926975
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
2-[2-(3-chlorophenoxy)ethoxy]ethanol
CID 10443322
2-[2-(2-hydroxyethoxy)ethoxy]-3-phenylbenzaldehyde
CID 14688776
2-[2-[4,5,8-tris[2-(2-hydroxyethoxy)ethoxy]anthracen-1-yl]oxyethoxy]ethanol
CID 89126006
4-[2-(2-hydroxyethoxy)ethoxy]phenol;tungsten
CID 58924724

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol (CID 102049517) is 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol is OCCOCCOCCOCCOc1c(C#Cc2ccncc2)cccc1C#Cc1ccncc1.
What is the InChIKey of 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
The InChIKey is SHIXLEXUKOWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-16-17-32-18-19-33-20-21-34-22-23-35-28-26(6-4-24-8-12-29-13-9-24)2-1-3-27(28)7-5-25-10-14-30-15-11-25/h1-3,8-15,31H,16-23H2.
What are the key properties of 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol?
2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol has a molecular weight of 472.54 g/mol, XLogP of 2.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2,6-bis(2-pyridin-4-ylethynyl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 102049517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).