2-(2,4,6-triiodophenoxy)butanoic acid

C10H9I3O3 — CID 11127

💊View drug profile → phenobutiodil
IUPAC2-(2,4,6-triiodophenoxy)butanoic acid
SMILESCCC(Oc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyVYAGDYWTCWDKIS-UHFFFAOYSA-N
MW557.89 g/mol
LogP3.74
Rot. Bonds4

About 2-(2,4,6-triiodophenoxy)butanoic acid

2-(2,4,6-triiodophenoxy)butanoic acid (PubChem CID 11127) has the molecular formula C10H9I3O3 and a molecular weight of 557.89 g/mol. Its IUPAC name is 2-(2,4,6-triiodophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2,4,6-triiodophenoxy)butanoic acid
PubChem CID11127
Molecular FormulaC10H9I3O3
Molecular Weight557.89 g/mol
Exact Mass557.77
IUPAC Name2-(2,4,6-triiodophenoxy)butanoic acid
SMILESCCC(Oc1c(I)cc(I)cc1I)C(=O)O
InChIInChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyVYAGDYWTCWDKIS-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.89
LogP ≤ 53.74
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

Phenoxyacetic Acid
CID 19188
2-(4-Methoxyphenoxy)propanoic acid
CID 151199
Allyl phenoxyacetate
CID 24117
Phenoxyethyl propionate
CID 31954
2-Phenoxyethyl butanoate
CID 90136
2-(4-Hydroxy-phenoxy)-propionic acid
CID 101182
(4-Hydroxyphenoxy)acetic acid
CID 15881
2-(2-Methoxyphenoxy)acetic acid
CID 15882
DL-2-Phenoxypropionic acid
CID 13658
Hydroxyphenoxy propionic acid
CID 179741
Propanoic acid, 2-(4-hydroxyphenoxy)-, ethyl ester
CID 3017597
Fibric acid
CID 70343

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-triiodophenoxy)butanoic acid?
The IUPAC name of 2-(2,4,6-triiodophenoxy)butanoic acid (CID 11127) is 2-(2,4,6-triiodophenoxy)butanoic acid.
What is the SMILES notation for 2-(2,4,6-triiodophenoxy)butanoic acid?
The canonical SMILES for 2-(2,4,6-triiodophenoxy)butanoic acid is CCC(Oc1c(I)cc(I)cc1I)C(=O)O.
What is the InChIKey of 2-(2,4,6-triiodophenoxy)butanoic acid?
The InChIKey is VYAGDYWTCWDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I3O3/c1-2-8(10(14)15)16-9-6(12)3-5(11)4-7(9)13/h3-4,8H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2,4,6-triiodophenoxy)butanoic acid?
2-(2,4,6-triiodophenoxy)butanoic acid has a molecular weight of 557.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-triiodophenoxy)butanoic acid is sourced from PubChem (CID 11127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).