2-[(2,4,6-triiodophenoxy)methyl]benzoic acid

C14H9I3O3 — CID 63416481

IUPAC2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1c(I)cc(I)cc1I
InChIInChI=1S/C14H9I3O3/c15-9-5-11(16)13(12(17)6-9)20-7-8-3-1-2-4-10(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyJHWOIQUFMMFGPA-UHFFFAOYSA-N
MW605.94 g/mol
LogP4.78
Rot. Bonds4

About 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid

2-[(2,4,6-triiodophenoxy)methyl]benzoic acid (PubChem CID 63416481) has the molecular formula C14H9I3O3 and a molecular weight of 605.94 g/mol. Its IUPAC name is 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
PubChem CID63416481
Molecular FormulaC14H9I3O3
Molecular Weight605.94 g/mol
Exact Mass605.77
IUPAC Name2-[(2,4,6-triiodophenoxy)methyl]benzoic acid
SMILESO=C(O)c1ccccc1COc1c(I)cc(I)cc1I
InChIInChI=1S/C14H9I3O3/c15-9-5-11(16)13(12(17)6-9)20-7-8-3-1-2-4-10(8)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyJHWOIQUFMMFGPA-UHFFFAOYSA-N
XLogP4.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.94
LogP ≤ 54.78
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

2-amino-6-[(2,4,6-triiodophenoxy)methyl]benzoic acid
CID 104825421
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
2-(naphthalen-1-yloxymethyl)benzoic acid
CID 43473128
2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
CID 118967449
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
ethane;2-[(3-hydroxyphenoxy)methyl]benzoic acid
CID 91444077
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-(dihydroxyphosphanyloxymethyl)benzoic acid
CID 145267379
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132
4-fluoro-2-[(2-iodophenoxy)methyl]benzoic acid
CID 104637811
3-[(2,4,6-triiodophenoxy)methyl]pyridine-2-carbothioamide
CID 63542381
2-[(2-methoxycarbonylphenoxy)methyl]benzoic acid
CID 70197769

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The IUPAC name of 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid (CID 63416481) is 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The canonical SMILES for 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid is O=C(O)c1ccccc1COc1c(I)cc(I)cc1I.
What is the InChIKey of 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
The InChIKey is JHWOIQUFMMFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I3O3/c15-9-5-11(16)13(12(17)6-9)20-7-8-3-1-2-4-10(8)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 2-[(2,4,6-triiodophenoxy)methyl]benzoic acid?
2-[(2,4,6-triiodophenoxy)methyl]benzoic acid has a molecular weight of 605.94 g/mol, XLogP of 4.78, 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)methyl]benzoic acid is sourced from PubChem (CID 63416481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).