3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid

C20H25I2O6P — CID 66642742

About 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid

3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid (PubChem CID 66642742) has the molecular formula C20H25I2O6P and a molecular weight of 646.20 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
• PubChem CID: 66642742
• Molecular Formula: C20H25I2O6P
• Molecular Weight: 646.20 g/mol
• Exact Mass: 645.95
• IUPAC Name: 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(Oc1cc(I)c(Oc2ccc(O)c(C(C)C)c2)c(I)c1)P(=O)(O)O
• InChI: InChI=1S/C20H25I2O6P/c1-5-20(6-2,29(24,25)26)28-14-10-16(21)19(17(22)11-14)27-13-7-8-18(23)15(9-13)12(3)4/h7-12,23H,5-6H2,1-4H3,(H2,24,25,26)
• InChIKey: TVKNWYFQHPARRJ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.20
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid (CID 66642742) is 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(I)c(Oc2ccc(O)c(C(C)C)c2)c(I)c1)P(=O)(O)O.

What is the InChIKey of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid?

The InChIKey is TVKNWYFQHPARRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25I2O6P/c1-5-20(6-2,29(24,25)26)28-14-10-16(21)19(17(22)11-14)27-13-7-8-18(23)15(9-13)12(3)4/h7-12,23H,5-6H2,1-4H3,(H2,24,25,26).

What are the key properties of 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid?

3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid has a molecular weight of 646.20 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 66642742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).