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

C28H26I6O5 — CID 176676194

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

4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol;oxirane (PubChem CID 176676194) has the molecular formula C28H26I6O5 and a molecular weight of 1203.93 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;oxirane.

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;oxirane
• PubChem CID: 176676194
• Molecular Formula: C28H26I6O5
• Molecular Weight: 1203.93 g/mol
• Exact Mass: 1203.60
• IUPAC Name: 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol;oxirane
• SMILES: C1CO1.CCOc1c(I)cc(C(C)(c2cc(I)c(O)c(I)c2)c2cc(I)c(OCCC3CO3)c(I)c2)cc1I
• InChI: InChI=1S/C26H22I6O4.C2H4O/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;1-2-3-1/h6-11,16,33H,3-5,12H2,1-2H3;1-2H2
• InChIKey: CFUJYEPLQKBJFX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.93
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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;oxirane?

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;oxirane (CID 176676194) is 4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol;oxirane.

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;oxirane?

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;oxirane is C1CO1.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;oxirane?

The InChIKey is CFUJYEPLQKBJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22I6O4.C2H4O/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;1-2-3-1/h6-11,16,33H,3-5,12H2,1-2H3;1-2H2.

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;oxirane?

4-[1-[3,5-diiodo-4-[2-(oxiran-2-yl)ethoxy]phenyl]-1-(4-ethoxy-3,5-diiodophenyl)ethyl]-2,6-diiodophenol;oxirane has a molecular weight of 1203.93 g/mol, XLogP of 8.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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;oxirane is sourced from PubChem (CID 176676194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).