ethyl 3-(2,4,6-triiodophenoxy)propanoate

C11H11I3O3 — CID 43174164

IUPACethyl 3-(2,4,6-triiodophenoxy)propanoate
SMILESCCOC(=O)CCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H11I3O3/c1-2-16-10(15)3-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyDVWOATLZBVEXFF-UHFFFAOYSA-N
MW571.92 g/mol
LogP3.83
Rot. Bonds5

About ethyl 3-(2,4,6-triiodophenoxy)propanoate

ethyl 3-(2,4,6-triiodophenoxy)propanoate (PubChem CID 43174164) has the molecular formula C11H11I3O3 and a molecular weight of 571.92 g/mol. Its IUPAC name is ethyl 3-(2,4,6-triiodophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4,6-triiodophenoxy)propanoate
PubChem CID43174164
Molecular FormulaC11H11I3O3
Molecular Weight571.92 g/mol
Exact Mass571.78
IUPAC Nameethyl 3-(2,4,6-triiodophenoxy)propanoate
SMILESCCOC(=O)CCOc1c(I)cc(I)cc1I
InChIInChI=1S/C11H11I3O3/c1-2-16-10(15)3-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3
InChIKeyDVWOATLZBVEXFF-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.92
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
ethyl 3-(2,5-dichloro-7-iodoquinolin-8-yl)oxypropanoate
CID 83172289
ethyl 3-(2,6-dimethoxy-4-methylphenoxy)propanoate
CID 43174180
[(Z)-4-[26-(2,4,6-triiodophenoxy)hexacosanoyloxy]but-2-enyl] 26-(2,4,6-triiodophenoxy)hexacosanoate
CID 11491893
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
2-ethoxy-3,5-diiodobenzamide
CID 132591548
N'-hydroxy-3-(2,4,6-triiodophenoxy)propanimidamide
CID 43128728
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4,6-triiodophenoxy)propanoate?
The IUPAC name of ethyl 3-(2,4,6-triiodophenoxy)propanoate (CID 43174164) is ethyl 3-(2,4,6-triiodophenoxy)propanoate.
What is the SMILES notation for ethyl 3-(2,4,6-triiodophenoxy)propanoate?
The canonical SMILES for ethyl 3-(2,4,6-triiodophenoxy)propanoate is CCOC(=O)CCOc1c(I)cc(I)cc1I.
What is the InChIKey of ethyl 3-(2,4,6-triiodophenoxy)propanoate?
The InChIKey is DVWOATLZBVEXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3O3/c1-2-16-10(15)3-4-17-11-8(13)5-7(12)6-9(11)14/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-(2,4,6-triiodophenoxy)propanoate?
ethyl 3-(2,4,6-triiodophenoxy)propanoate has a molecular weight of 571.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4,6-triiodophenoxy)propanoate is sourced from PubChem (CID 43174164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).