(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'}

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Related Compounds

phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
ethane-1,2-diol;4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;terephthalic acid
CID 90113672
[4-(6-hydroxynaphthalene-2-carbonyl)oxyphenyl] 6-methylnaphthalene-2-carboxylate
CID 89329145
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
(6-hydroxynaphthalen-2-yl) 4-hydroxybenzoate
CID 70557557
4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoic acid;4-[4-(4-hydroxyphenyl)phenoxy]carbonylbenzoic acid
CID 69304710
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
(4-phenylmethoxycarbonylphenyl) 6-hydroxynaphthalene-2-carboxylate
CID 101418946
[(2S)-2-methylbutyl] 6-hydroxynaphthalene-2-carboxylate
CID 54031748

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).