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

C16H17I2O5P — CID 25150325

IUPAC[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(I)cc(CP(=O)(O)O)cc2I)ccc1O
InChIInChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyDNPNACPXAAGJJZ-UHFFFAOYSA-N
MW574.09 g/mol
LogP5.19
Rot. Bonds5

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

[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid (PubChem CID 25150325) has the molecular formula C16H17I2O5P and a molecular weight of 574.09 g/mol. Its IUPAC name is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid
PubChem CID25150325
Molecular FormulaC16H17I2O5P
Molecular Weight574.09 g/mol
Exact Mass573.89
IUPAC Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(I)cc(CP(=O)(O)O)cc2I)ccc1O
InChIInChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyDNPNACPXAAGJJZ-UHFFFAOYSA-N
XLogP5.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid?
The IUPAC name of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid (CID 25150325) is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid.
What is the SMILES notation for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid?
The canonical SMILES for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid is CC(C)c1cc(Oc2c(I)cc(CP(=O)(O)O)cc2I)ccc1O.
What is the InChIKey of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid?
The InChIKey is DNPNACPXAAGJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17I2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(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-diiodophenyl]methylphosphonic acid?
[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid has a molecular weight of 574.09 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenyl]methylphosphonic acid is sourced from PubChem (CID 25150325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).