2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol

C42H58N2O12 — CID 123584233

IUPAC2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol
SMILESCOCCOCCOc1ccc(-c2nc3c(C)ccc(C)c3nc2-c2ccc(COCCOCCO)c(COCCOCCO)c2)cc1OCCOCCOC
InChIInChI=1S/C42H58N2O12/c1-31-5-6-32(2)40-39(31)43-41(33-7-8-35(29-53-21-19-49-13-11-45)36(27-33)30-54-22-20-50-14-12-46)42(44-40)34-9-10-37(55-25-23-51-17-15-47-3)38(28-34)56-26-24-52-18-16-48-4/h5-10,27-28,45-46H,11-26,29-30H2,1-4H3
InChIKeyNKIKXTVTQWUTQS-UHFFFAOYSA-N
MW782.93 g/mol
LogP4.72
Rot. Bonds30

About 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol

2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol (PubChem CID 123584233) has the molecular formula C42H58N2O12 and a molecular weight of 782.93 g/mol. Its IUPAC name is 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol
PubChem CID123584233
Molecular FormulaC42H58N2O12
Molecular Weight782.93 g/mol
Exact Mass782.40
IUPAC Name2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol
SMILESCOCCOCCOc1ccc(-c2nc3c(C)ccc(C)c3nc2-c2ccc(COCCOCCO)c(COCCOCCO)c2)cc1OCCOCCOC
InChIInChI=1S/C42H58N2O12/c1-31-5-6-32(2)40-39(31)43-41(33-7-8-35(29-53-21-19-49-13-11-45)36(27-33)30-54-22-20-50-14-12-46)42(44-40)34-9-10-37(55-25-23-51-17-15-47-3)38(28-34)56-26-24-52-18-16-48-4/h5-10,27-28,45-46H,11-26,29-30H2,1-4H3
InChIKeyNKIKXTVTQWUTQS-UHFFFAOYSA-N
XLogP4.72
TPSA158.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol (CID 123584233) is 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol is COCCOCCOc1ccc(-c2nc3c(C)ccc(C)c3nc2-c2ccc(COCCOCCO)c(COCCOCCO)c2)cc1OCCOCCOC.
What is the InChIKey of 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol?
The InChIKey is NKIKXTVTQWUTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N2O12/c1-31-5-6-32(2)40-39(31)43-41(33-7-8-35(29-53-21-19-49-13-11-45)36(27-33)30-54-22-20-50-14-12-46)42(44-40)34-9-10-37(55-25-23-51-17-15-47-3)38(28-34)56-26-24-52-18-16-48-4/h5-10,27-28,45-46H,11-26,29-30H2,1-4H3.
What are the key properties of 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol?
2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol has a molecular weight of 782.93 g/mol, XLogP of 4.72, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[3,4-bis[2-(2-methoxyethoxy)ethoxy]phenyl]-5,8-dimethylquinoxalin-2-yl]-2-[2-(2-hydroxyethoxy)ethoxymethyl]phenyl]methoxy]ethoxy]ethanol is sourced from PubChem (CID 123584233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).