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

C80H108N8O16-4 — CID 159970466

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

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (PubChem CID 159970466) has the molecular formula C80H108N8O16-4 and a molecular weight of 1437.78 g/mol. Its IUPAC name is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.

Molecular Properties

• Compound Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
• PubChem CID: 159970466
• Molecular Formula: C80H108N8O16-4
• Molecular Weight: 1437.78 g/mol
• Exact Mass: 1436.79
• IUPAC Name: 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate
• SMILES: COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-]
• InChI: InChI=1S/2C40H54N4O8/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*7-18,37-40H,3-6,19-30H2,1-2H3/q2*-2
• InChIKey: LVESFTPQTCEHCO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 274.28 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.78
LogP ≤ 5	4.70
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-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

The IUPAC name of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate (CID 159970466) is 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate.

What is the SMILES notation for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

The canonical SMILES for 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].COCCOCCOCCn1c(CCc2ccncc2)ccc1C1C([O-])C(c2ccc(CCc3ccncc3)n2CCOCCOCCOC)C1[O-].

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

The InChIKey is LVESFTPQTCEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H54N4O8/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*7-18,37-40H,3-6,19-30H2,1-2H3/q2*-2.

What are the key properties of 2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate?

2,4-bis[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-5-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate has a molecular weight of 1437.78 g/mol, XLogP of 4.70, 52 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-(2-pyridin-4-ylethyl)pyrrol-2-yl]cyclobutane-1,3-diolate is sourced from PubChem (CID 159970466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).