(2,6-diiodophenyl) benzoate;phenol

C19H14I2O3 — CID 157230228

IUPAC(2,6-diiodophenyl) benzoate;phenol
SMILESO=C(Oc1c(I)cccc1I)c1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H8I2O2.C6H6O/c14-10-7-4-8-11(15)12(10)17-13(16)9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H
InChIKeyAUABCVQROMKVOX-UHFFFAOYSA-N
MW544.13 g/mol
LogP5.51
Rot. Bonds2

About (2,6-diiodophenyl) benzoate;phenol

(2,6-diiodophenyl) benzoate;phenol (PubChem CID 157230228) has the molecular formula C19H14I2O3 and a molecular weight of 544.13 g/mol. Its IUPAC name is (2,6-diiodophenyl) benzoate;phenol.

Molecular Properties

Compound Name(2,6-diiodophenyl) benzoate;phenol
PubChem CID157230228
Molecular FormulaC19H14I2O3
Molecular Weight544.13 g/mol
Exact Mass543.90
IUPAC Name(2,6-diiodophenyl) benzoate;phenol
SMILESO=C(Oc1c(I)cccc1I)c1ccccc1.Oc1ccccc1
InChIInChI=1S/C13H8I2O2.C6H6O/c14-10-7-4-8-11(15)12(10)17-13(16)9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H
InChIKeyAUABCVQROMKVOX-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 55.51
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 (2,6-diiodophenyl) benzoate;phenol with MolForge

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

Launch Full Analysis

Related Compounds

(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
methyl 2-benzoyloxy-3-hydroxybenzoate
CID 68781973
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
4-(4-hydroxy-2,6-diiodophenoxy)carbonylbenzenesulfonic acid
CID 171055409
(2,4,6-tribromophenyl) benzoate
CID 13070430
(2-iodophenyl) 4-iodobenzoate
CID 125485845
(3-hydroxyphenyl) benzoate;phenyl 2-hydroxybenzoate
CID 66771976
(2,4,5-triphenyl-1H-pyrrol-3-yl) benzoate
CID 124780531
(2-benzoyloxy-6-cyclohexyl-3-cyclopentylphenyl) benzoate
CID 67433578
(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
CID 54690486
dibenzoyloxyboranyl benzoate
CID 139803166

Frequently Asked Questions

What is the IUPAC name of (2,6-diiodophenyl) benzoate;phenol?
The IUPAC name of (2,6-diiodophenyl) benzoate;phenol (CID 157230228) is (2,6-diiodophenyl) benzoate;phenol.
What is the SMILES notation for (2,6-diiodophenyl) benzoate;phenol?
The canonical SMILES for (2,6-diiodophenyl) benzoate;phenol is O=C(Oc1c(I)cccc1I)c1ccccc1.Oc1ccccc1.
What is the InChIKey of (2,6-diiodophenyl) benzoate;phenol?
The InChIKey is AUABCVQROMKVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8I2O2.C6H6O/c14-10-7-4-8-11(15)12(10)17-13(16)9-5-2-1-3-6-9;7-6-4-2-1-3-5-6/h1-8H;1-5,7H.
What are the key properties of (2,6-diiodophenyl) benzoate;phenol?
(2,6-diiodophenyl) benzoate;phenol has a molecular weight of 544.13 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diiodophenyl) benzoate;phenol is sourced from PubChem (CID 157230228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).