(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid

C14H9I3O3 — CID 98160072

IUPAC(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid
SMILESO=C(O)[C@H](Oc1c(I)cc(I)cc1I)c1ccccc1
InChIInChI=1S/C14H9I3O3/c15-9-6-10(16)13(11(17)7-9)20-12(14(18)19)8-4-2-1-3-5-8/h1-7,12H,(H,18,19)/t12-/m1/s1
InChIKeyNEBCYCQOXXVBHK-GFCCVEGCSA-N
MW605.94 g/mol
LogP4.71
Rot. Bonds4

About (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid

(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid (PubChem CID 98160072) has the molecular formula C14H9I3O3 and a molecular weight of 605.94 g/mol. Its IUPAC name is (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid.

Molecular Properties

Compound Name(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid
PubChem CID98160072
Molecular FormulaC14H9I3O3
Molecular Weight605.94 g/mol
Exact Mass605.77
IUPAC Name(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid
SMILESO=C(O)[C@H](Oc1c(I)cc(I)cc1I)c1ccccc1
InChIInChI=1S/C14H9I3O3/c15-9-6-10(16)13(11(17)7-9)20-12(14(18)19)8-4-2-1-3-5-8/h1-7,12H,(H,18,19)/t12-/m1/s1
InChIKeyNEBCYCQOXXVBHK-GFCCVEGCSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid?
The IUPAC name of (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid (CID 98160072) is (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid.
What is the SMILES notation for (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid?
The canonical SMILES for (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid is O=C(O)[C@H](Oc1c(I)cc(I)cc1I)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid?
The InChIKey is NEBCYCQOXXVBHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H9I3O3/c15-9-6-10(16)13(11(17)7-9)20-12(14(18)19)8-4-2-1-3-5-8/h1-7,12H,(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid?
(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid has a molecular weight of 605.94 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid is sourced from PubChem (CID 98160072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).