(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate

C17H9I3O3 — CID 146201309

IUPAC(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cccc2cccc(O)c12)c1c(I)ccc(I)c1I
InChIInChI=1S/C17H9I3O3/c18-10-7-8-11(19)16(20)15(10)17(22)23-13-6-2-4-9-3-1-5-12(21)14(9)13/h1-8,21H
InChIKeyPHVXIVGHAKRCPV-UHFFFAOYSA-N
MW641.97 g/mol
LogP5.58
Rot. Bonds2

About (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate

(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate (PubChem CID 146201309) has the molecular formula C17H9I3O3 and a molecular weight of 641.97 g/mol. Its IUPAC name is (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
PubChem CID146201309
Molecular FormulaC17H9I3O3
Molecular Weight641.97 g/mol
Exact Mass641.77
IUPAC Name(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cccc2cccc(O)c12)c1c(I)ccc(I)c1I
InChIInChI=1S/C17H9I3O3/c18-10-7-8-11(19)16(20)15(10)17(22)23-13-6-2-4-9-3-1-5-12(21)14(9)13/h1-8,21H
InChIKeyPHVXIVGHAKRCPV-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
CID 146201330
diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464119
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
(2-iodo-3-methoxyphenyl) 2-fluoro-6-methoxybenzoate
CID 14629513
CID 155601514
CID 155601514
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
(3-hydroxy-2-iodophenyl) 2-methylprop-2-enoate
CID 162497593
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
phenyl 8-hydroxynaphthalene-1-carboxylate
CID 67908081
methyl 2-iodo-6-methoxybenzoate
CID 91882308

Frequently Asked Questions

What is the IUPAC name of (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate?
The IUPAC name of (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate (CID 146201309) is (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate?
The canonical SMILES for (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate is O=C(Oc1cccc2cccc(O)c12)c1c(I)ccc(I)c1I.
What is the InChIKey of (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate?
The InChIKey is PHVXIVGHAKRCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9I3O3/c18-10-7-8-11(19)16(20)15(10)17(22)23-13-6-2-4-9-3-1-5-12(21)14(9)13/h1-8,21H.
What are the key properties of (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate?
(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate 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 (8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146201309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).