2-[(2,3,5-triiodophenyl)methoxy]acetic acid

C9H7I3O3 — CID 71054031

IUPAC2-[(2,3,5-triiodophenyl)methoxy]acetic acid
SMILESO=C(O)COCc1cc(I)cc(I)c1I
InChIInChI=1S/C9H7I3O3/c10-6-1-5(3-15-4-8(13)14)9(12)7(11)2-6/h1-2H,3-4H2,(H,13,14)
InChIKeySWEWBQXMAAGWAM-UHFFFAOYSA-N
MW543.86 g/mol
LogP3.10
Rot. Bonds4

About 2-[(2,3,5-triiodophenyl)methoxy]acetic acid

2-[(2,3,5-triiodophenyl)methoxy]acetic acid (PubChem CID 71054031) has the molecular formula C9H7I3O3 and a molecular weight of 543.86 g/mol. Its IUPAC name is 2-[(2,3,5-triiodophenyl)methoxy]acetic acid.

Molecular Properties

Compound Name2-[(2,3,5-triiodophenyl)methoxy]acetic acid
PubChem CID71054031
Molecular FormulaC9H7I3O3
Molecular Weight543.86 g/mol
Exact Mass543.75
IUPAC Name2-[(2,3,5-triiodophenyl)methoxy]acetic acid
SMILESO=C(O)COCc1cc(I)cc(I)c1I
InChIInChI=1S/C9H7I3O3/c10-6-1-5(3-15-4-8(13)14)9(12)7(11)2-6/h1-2H,3-4H2,(H,13,14)
InChIKeySWEWBQXMAAGWAM-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.86
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The IUPAC name of 2-[(2,3,5-triiodophenyl)methoxy]acetic acid (CID 71054031) is 2-[(2,3,5-triiodophenyl)methoxy]acetic acid.
What is the SMILES notation for 2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The canonical SMILES for 2-[(2,3,5-triiodophenyl)methoxy]acetic acid is O=C(O)COCc1cc(I)cc(I)c1I.
What is the InChIKey of 2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
The InChIKey is SWEWBQXMAAGWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3O3/c10-6-1-5(3-15-4-8(13)14)9(12)7(11)2-6/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[(2,3,5-triiodophenyl)methoxy]acetic acid?
2-[(2,3,5-triiodophenyl)methoxy]acetic acid has a molecular weight of 543.86 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-triiodophenyl)methoxy]acetic acid is sourced from PubChem (CID 71054031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).