2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol

C40H48N4O8 — CID 167581359

About 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol (PubChem CID 167581359) has the molecular formula C40H48N4O8 and a molecular weight of 712.84 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]cyclobuta-1,3-diene-1,3-diol.

Molecular Properties

• Compound Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol
• PubChem CID: 167581359
• Molecular Formula: C40H48N4O8
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.35
• IUPAC Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol
• SMILES: COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1O
• InChI: InChI=1S/C40H48N4O8/c1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3-18,45-46H,19-30H2,1-2H3/b5-3+,6-4+
• InChIKey: YFFADKGUTOUNBD-GGWOSOGESA-N
• XLogP: 6.03
• TPSA: 131.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]cyclobuta-1,3-diene-1,3-diol?

The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol (CID 167581359) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol.

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]cyclobuta-1,3-diene-1,3-diol?

The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol is COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1=C(O)C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)=C1O.

What is the InChIKey of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol?

The InChIKey is YFFADKGUTOUNBD-GGWOSOGESA-N. The full InChI is InChI=1S/C40H48N4O8/c1-47-23-25-51-29-27-49-21-19-43-33(5-3-31-11-15-41-16-12-31)7-9-35(43)37-39(45)38(40(37)46)36-10-8-34(6-4-32-13-17-42-18-14-32)44(36)20-22-50-28-30-52-26-24-48-2/h3-18,45-46H,19-30H2,1-2H3/b5-3+,6-4+.

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]cyclobuta-1,3-diene-1,3-diol?

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobuta-1,3-diene-1,3-diol has a molecular weight of 712.84 g/mol, XLogP of 6.03, 24 rotatable bonds, 2 hydrogen bond donors, and 12 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]cyclobuta-1,3-diene-1,3-diol is sourced from PubChem (CID 167581359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).