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

C20H25I2O6P — CID 66642742

IUPAC3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(I)c(Oc2ccc(O)c(C(C)C)c2)c(I)c1)P(=O)(O)O
InChIInChI=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)
InChIKeyTVKNWYFQHPARRJ-UHFFFAOYSA-N
MW646.20 g/mol
LogP6.59
Rot. Bonds8

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 Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
PubChem CID66642742
Molecular FormulaC20H25I2O6P
Molecular Weight646.20 g/mol
Exact Mass645.95
IUPAC Name3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(I)c(Oc2ccc(O)c(C(C)C)c2)c(I)c1)P(=O)(O)O
InChIInChI=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)
InChIKeyTVKNWYFQHPARRJ-UHFFFAOYSA-N
XLogP6.59
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).