2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol

C58H98O16 — CID 142738394

About 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol

2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol (PubChem CID 142738394) has the molecular formula C58H98O16 and a molecular weight of 1051.41 g/mol. Its IUPAC name is 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol.

Molecular Properties

• Compound Name: 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol
• PubChem CID: 142738394
• Molecular Formula: C58H98O16
• Molecular Weight: 1051.41 g/mol
• Exact Mass: 1050.69
• IUPAC Name: 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol
• SMILES: CCOCC(O)OCCCCCCCOc1cc2cc3cc(OCCCCCCCOC(O)COCC)c(OCCCCCCCOC(O)COCC)cc3cc2cc1OCCCCCCCOC(O)COCC
• InChI: InChI=1S/C58H98O16/c1-5-63-43-55(59)71-33-25-17-9-13-21-29-67-51-39-47-37-49-41-53(69-31-23-15-11-19-27-35-73-57(61)45-65-7-3)54(70-32-24-16-12-20-28-36-74-58(62)46-66-8-4)42-50(49)38-48(47)40-52(51)68-30-22-14-10-18-26-34-72-56(60)44-64-6-2/h37-42,55-62H,5-36,43-46H2,1-4H3
• InChIKey: QDEUVRUVASXAFU-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 191.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.41
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol?

The IUPAC name of 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol (CID 142738394) is 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol.

What is the SMILES notation for 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol?

The canonical SMILES for 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol is CCOCC(O)OCCCCCCCOc1cc2cc3cc(OCCCCCCCOC(O)COCC)c(OCCCCCCCOC(O)COCC)cc3cc2cc1OCCCCCCCOC(O)COCC.

What is the InChIKey of 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol?

The InChIKey is QDEUVRUVASXAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H98O16/c1-5-63-43-55(59)71-33-25-17-9-13-21-29-67-51-39-47-37-49-41-53(69-31-23-15-11-19-27-35-73-57(61)45-65-7-3)54(70-32-24-16-12-20-28-36-74-58(62)46-66-8-4)42-50(49)38-48(47)40-52(51)68-30-22-14-10-18-26-34-72-56(60)44-64-6-2/h37-42,55-62H,5-36,43-46H2,1-4H3.

What are the key properties of 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol?

2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol has a molecular weight of 1051.41 g/mol, XLogP of 10.80, 52 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-1-[7-[3,6,7-tris[7-(2-ethoxy-1-hydroxyethoxy)heptoxy]anthracen-2-yl]oxyheptoxy]ethanol is sourced from PubChem (CID 142738394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).