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

C16H17I2O6P — CID 25150424

IUPAC[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(I)cc(OCP(=O)(O)O)cc2I)ccc1O
InChIInChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyRDLLRWXCZWZHEC-UHFFFAOYSA-N
MW590.09 g/mol
LogP5.03
Rot. Bonds6

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

[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid (PubChem CID 25150424) has the molecular formula C16H17I2O6P and a molecular weight of 590.09 g/mol. Its IUPAC name is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid
PubChem CID25150424
Molecular FormulaC16H17I2O6P
Molecular Weight590.09 g/mol
Exact Mass589.89
IUPAC Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(I)cc(OCP(=O)(O)O)cc2I)ccc1O
InChIInChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyRDLLRWXCZWZHEC-UHFFFAOYSA-N
XLogP5.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 55.03
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'}

Analyze [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid?
The IUPAC name of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid (CID 25150424) is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid.
What is the SMILES notation for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid?
The canonical SMILES for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid is CC(C)c1cc(Oc2c(I)cc(OCP(=O)(O)O)cc2I)ccc1O.
What is the InChIKey of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid?
The InChIKey is RDLLRWXCZWZHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid?
[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid has a molecular weight of 590.09 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]methylphosphonic acid is sourced from PubChem (CID 25150424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).