2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol

C41H50N4O9 — CID 156523949

IUPAC2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol
SMILESCOCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1OOC
InChIInChI=1S/C41H50N4O9/c1-47-24-26-52-30-28-50-22-20-44-34(6-4-32-12-16-42-17-13-32)8-10-36(44)38-40(46)39(41(38)54-49-3)37-11-9-35(7-5-33-14-18-43-19-15-33)45(37)21-23-51-29-31-53-27-25-48-2/h4-19,46H,20-31H2,1-3H3/b6-4+,7-5+
InChIKeyAXQNQUCWNRAMCP-YDFGWWAZSA-N
MW742.87 g/mol
LogP6.05
Rot. Bonds26

About 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol (PubChem CID 156523949) has the molecular formula C41H50N4O9 and a molecular weight of 742.87 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol.

Molecular Properties

Compound Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol
PubChem CID156523949
Molecular FormulaC41H50N4O9
Molecular Weight742.87 g/mol
Exact Mass742.36
IUPAC Name2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol
SMILESCOCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1OOC
InChIInChI=1S/C41H50N4O9/c1-47-24-26-52-30-28-50-22-20-44-34(6-4-32-12-16-42-17-13-32)8-10-36(44)38-40(46)39(41(38)54-49-3)37-11-9-35(7-5-33-14-18-43-19-15-33)45(37)21-23-51-29-31-53-27-25-48-2/h4-19,46H,20-31H2,1-3H3/b6-4+,7-5+
InChIKeyAXQNQUCWNRAMCP-YDFGWWAZSA-N
XLogP6.05
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.87
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol?
The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol (CID 156523949) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol.
What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol?
The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol is COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1OOC.
What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol?
The InChIKey is AXQNQUCWNRAMCP-YDFGWWAZSA-N. The full InChI is InChI=1S/C41H50N4O9/c1-47-24-26-52-30-28-50-22-20-44-34(6-4-32-12-16-42-17-13-32)8-10-36(44)38-40(46)39(41(38)54-49-3)37-11-9-35(7-5-33-14-18-43-19-15-33)45(37)21-23-51-29-31-53-27-25-48-2/h4-19,46H,20-31H2,1-3H3/b6-4+,7-5+.
What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol?
2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol has a molecular weight of 742.87 g/mol, XLogP of 6.05, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]-3-methylperoxycyclobuta-1,3-dien-1-ol is sourced from PubChem (CID 156523949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).