3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

C15H11I3O4 — CID 5804

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IUPAC3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESO=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
InChIKeyVRORTNGXAKZJML-UHFFFAOYSA-N
MW635.96 g/mol
LogP5.02
Rot. Bonds5

About 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (PubChem CID 5804) has the molecular formula C15H11I3O4 and a molecular weight of 635.96 g/mol. Its IUPAC name is 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
PubChem CID5804
Molecular FormulaC15H11I3O4
Molecular Weight635.96 g/mol
Exact Mass635.78
IUPAC Name3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
SMILESO=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIInChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21)
InChIKeyVRORTNGXAKZJML-UHFFFAOYSA-N
XLogP5.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.96
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thyroxine
CID 5819
Liothyronine
CID 5920
Tiratricol
CID 5803
3,5-diiodo-DL-thyronine
CID 123675
Liothyronine Sodium
CID 23666110
Tetraiodothyroacetic acid
CID 65552
D-Thyroxine
CID 8730
Dextrothyroxine Sodium Anhydrous
CID 23690433
(2S)-2-ammonio-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoate
CID 25201348
Levothyroxine Sodium
CID 23666112
p-CRESYL PHENYLACETATE
CID 60997
3,5-Diiodothyronine, L-
CID 92859

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The IUPAC name of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid (CID 5804) is 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The canonical SMILES for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1.
What is the InChIKey of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
The InChIKey is VRORTNGXAKZJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11I3O4/c16-10-7-9(2-3-13(10)19)22-15-11(17)5-8(6-12(15)18)1-4-14(20)21/h2-3,5-7,19H,1,4H2,(H,20,21).
What are the key properties of 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid?
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid has a molecular weight of 635.96 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid is sourced from PubChem (CID 5804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).