3,5-diiodo-4-phenoxybenzoic acid

C13H8I2O3 — CID 54460981

IUPAC3,5-diiodo-4-phenoxybenzoic acid
SMILESO=C(O)c1cc(I)c(Oc2ccccc2)c(I)c1
InChIInChI=1S/C13H8I2O3/c14-10-6-8(13(16)17)7-11(15)12(10)18-9-4-2-1-3-5-9/h1-7H,(H,16,17)
InChIKeyXBOYVXZBLQLAOD-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.39
Rot. Bonds3

About 3,5-diiodo-4-phenoxybenzoic acid

3,5-diiodo-4-phenoxybenzoic acid (PubChem CID 54460981) has the molecular formula C13H8I2O3 and a molecular weight of 466.01 g/mol. Its IUPAC name is 3,5-diiodo-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3,5-diiodo-4-phenoxybenzoic acid
PubChem CID54460981
Molecular FormulaC13H8I2O3
Molecular Weight466.01 g/mol
Exact Mass465.86
IUPAC Name3,5-diiodo-4-phenoxybenzoic acid
SMILESO=C(O)c1cc(I)c(Oc2ccccc2)c(I)c1
InChIInChI=1S/C13H8I2O3/c14-10-6-8(13(16)17)7-11(15)12(10)18-9-4-2-1-3-5-9/h1-7H,(H,16,17)
InChIKeyXBOYVXZBLQLAOD-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-phenoxybenzoic acid
CID 139966945
3,4-diphenoxybenzoic acid
CID 70590459
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-iodo-1H-indole-6-carboxylic acid
CID 851587
3-bromo-5-phenoxybenzoic acid
CID 102823557
4-ethoxy-3,5-diiodobenzoic acid
CID 91972425
4-[fluoro-(2-fluorophenyl)methoxy]-3,5-diiodobenzoic acid
CID 23450772
biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
CID 70598821
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
2-iodo-6-phenoxybenzoic acid
CID 139966933
diphenyl-[4-(2,4,6-triiodophenoxy)phenyl]sulfanium
CID 153464220
5-phenoxyfuran-3-carboxylic acid
CID 21162568

Frequently Asked Questions

What is the IUPAC name of 3,5-diiodo-4-phenoxybenzoic acid?
The IUPAC name of 3,5-diiodo-4-phenoxybenzoic acid (CID 54460981) is 3,5-diiodo-4-phenoxybenzoic acid.
What is the SMILES notation for 3,5-diiodo-4-phenoxybenzoic acid?
The canonical SMILES for 3,5-diiodo-4-phenoxybenzoic acid is O=C(O)c1cc(I)c(Oc2ccccc2)c(I)c1.
What is the InChIKey of 3,5-diiodo-4-phenoxybenzoic acid?
The InChIKey is XBOYVXZBLQLAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2O3/c14-10-6-8(13(16)17)7-11(15)12(10)18-9-4-2-1-3-5-9/h1-7H,(H,16,17).
What are the key properties of 3,5-diiodo-4-phenoxybenzoic acid?
3,5-diiodo-4-phenoxybenzoic acid has a molecular weight of 466.01 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diiodo-4-phenoxybenzoic acid is sourced from PubChem (CID 54460981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).