(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate

C17H9I3O3 — CID 146201354

IUPAC(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C17H9I3O3/c18-12-7-14(19)16(15(20)8-12)23-17(22)11-2-1-10-6-13(21)4-3-9(10)5-11/h1-8,21H
InChIKeyQVVGRZSPKVVQNH-UHFFFAOYSA-N
MW641.97 g/mol
LogP5.58
Rot. Bonds2

About (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate

(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate (PubChem CID 146201354) has the molecular formula C17H9I3O3 and a molecular weight of 641.97 g/mol. Its IUPAC name is (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
PubChem CID146201354
Molecular FormulaC17H9I3O3
Molecular Weight641.97 g/mol
Exact Mass641.77
IUPAC Name(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C17H9I3O3/c18-12-7-14(19)16(15(20)8-12)23-17(22)11-2-1-10-6-13(21)4-3-9(10)5-11/h1-8,21H
InChIKeyQVVGRZSPKVVQNH-UHFFFAOYSA-N
XLogP5.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.97
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate (CID 146201354) is (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate is O=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(O)ccc2c1.
What is the InChIKey of (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate?
The InChIKey is QVVGRZSPKVVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9I3O3/c18-12-7-14(19)16(15(20)8-12)23-17(22)11-2-1-10-6-13(21)4-3-9(10)5-11/h1-8,21H.
What are the key properties of (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate?
(2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 641.97 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-triiodophenyl) 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 146201354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).