4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol

C26H22I6O4 — CID 176676195

About 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol

4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol (PubChem CID 176676195) has the molecular formula C26H22I6O4 and a molecular weight of 1159.88 g/mol. Its IUPAC name is 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol.

Molecular Properties

• Compound Name: 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol
• PubChem CID: 176676195
• Molecular Formula: C26H22I6O4
• Molecular Weight: 1159.88 g/mol
• Exact Mass: 1159.58
• IUPAC Name: 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol
• SMILES: CCOc1c(I)cc(C(C)(c2cc(I)c(O)c(I)c2)c2cc(I)c(OCCC3CO3)c(I)c2)cc1I
• InChI: InChI=1S/C26H22I6O4/c1-3-34-24-19(29)8-14(9-20(24)30)26(2,13-6-17(27)23(33)18(28)7-13)15-10-21(31)25(22(32)11-15)35-5-4-16-12-36-16/h6-11,16,33H,3-5,12H2,1-2H3
• InChIKey: RJLVBLNOMFQILH-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.88
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol?

The IUPAC name of 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol (CID 176676195) is 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol.

What is the SMILES notation for 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol?

The canonical SMILES for 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol is CCOc1c(I)cc(C(C)(c2cc(I)c(O)c(I)c2)c2cc(I)c(OCCC3CO3)c(I)c2)cc1I.

What is the InChIKey of 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol?

The InChIKey is RJLVBLNOMFQILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22I6O4/c1-3-34-24-19(29)8-14(9-20(24)30)26(2,13-6-17(27)23(33)18(28)7-13)15-10-21(31)25(22(32)11-15)35-5-4-16-12-36-16/h6-11,16,33H,3-5,12H2,1-2H3.

What are the key properties of 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol?

4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol has a molecular weight of 1159.88 g/mol, XLogP of 8.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol is sourced from PubChem (CID 176676195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).