3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid

C15H12I2O3 — CID 11350

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IUPAC3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
InChIInChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
InChIKeyIKYIXZSIKOYSLD-UHFFFAOYSA-N
MW494.07 g/mol
LogP4.01
Rot. Bonds4

About 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid

3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid (PubChem CID 11350) has the molecular formula C15H12I2O3 and a molecular weight of 494.07 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid
PubChem CID11350
Molecular FormulaC15H12I2O3
Molecular Weight494.07 g/mol
Exact Mass493.89
IUPAC Name3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
InChIInChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
InChIKeyIKYIXZSIKOYSLD-UHFFFAOYSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.07
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Benzenepropanoic acid, 4-hydroxy-, methyl ester
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Ethyl 4-hydroxyphenylacetate
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CID 518900

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid (CID 11350) is 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid is O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1.
What is the InChIKey of 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid?
The InChIKey is IKYIXZSIKOYSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20).
What are the key properties of 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid?
3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid has a molecular weight of 494.07 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 11350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).