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

C80H100N8O16-4 — CID 158599146

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

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate (PubChem CID 158599146) has the molecular formula C80H100N8O16-4 and a molecular weight of 1429.72 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]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate
• PubChem CID: 158599146
• Molecular Formula: C80H100N8O16-4
• Molecular Weight: 1429.72 g/mol
• Exact Mass: 1428.73
• IUPAC Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate
• SMILES: COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1[O-]
• InChI: InChI=1S/2C40H50N4O8/c2*1-47-23-25-51-29-27-49-21-19-43-33(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/h2*3-18,37-40H,19-30H2,1-2H3/q2*-2/b2*5-3+,6-4+
• InChIKey: QQRQNVMRNPEDBG-BFBYCUOLSA-N
• XLogP: 6.24
• TPSA: 274.28 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.72
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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]cyclobutane-1,3-diolate?

The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate (CID 158599146) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate.

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]cyclobutane-1,3-diolate?

The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate is COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(/C=C/c2ccncc2)ccc1C1C([O-])C(c2ccc(/C=C/c3ccncc3)n2CCOCCOCCOC)C1[O-].

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

The InChIKey is QQRQNVMRNPEDBG-BFBYCUOLSA-N. The full InChI is InChI=1S/2C40H50N4O8/c2*1-47-23-25-51-29-27-49-21-19-43-33(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/h2*3-18,37-40H,19-30H2,1-2H3/q2*-2/b2*5-3+,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]cyclobutane-1,3-diolate?

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-[(E)-2-pyridin-4-ylethenyl]pyrrol-2-yl]cyclobutane-1,3-diolate has a molecular weight of 1429.72 g/mol, XLogP of 6.24, 48 rotatable bonds, 0 hydrogen bond donors, and 24 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]cyclobutane-1,3-diolate is sourced from PubChem (CID 158599146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).