2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile

C14H7I4NO3 — CID 169441383

IUPAC2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
SMILESN#CC(O)c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H7I4NO3/c15-8-3-7(4-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)12(20)5-19/h1-4,12,20-21H
InChIKeyOANCBZCSLVLIIT-UHFFFAOYSA-N
MW744.83 g/mol
LogP5.16
Rot. Bonds3

About 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile

2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile (PubChem CID 169441383) has the molecular formula C14H7I4NO3 and a molecular weight of 744.83 g/mol. Its IUPAC name is 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
PubChem CID169441383
Molecular FormulaC14H7I4NO3
Molecular Weight744.83 g/mol
Exact Mass744.66
IUPAC Name2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile
SMILESN#CC(O)c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChIInChI=1S/C14H7I4NO3/c15-8-3-7(4-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)12(20)5-19/h1-4,12,20-21H
InChIKeyOANCBZCSLVLIIT-UHFFFAOYSA-N
XLogP5.16
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile 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

(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
4-[4-(2-aminoethyl)-2,6-diiodophenoxy]-2,6-diiodophenol
CID 3080596
3-amino-4-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]butan-2-one
CID 163829169
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetamide
CID 71587580
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
4-[4-[2-(chloroamino)ethyl]-2,6-diiodophenoxy]-2,6-diiodophenol
CID 89281691
(2S)-2-(ditritioamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2,3-ditritiopropanoic acid
CID 22825267
[cyano-(4-hydroxy-3,5-diiodophenyl)methyl] acetate
CID 21115294
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropanoic acid
CID 163895247

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile?
The IUPAC name of 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile (CID 169441383) is 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile.
What is the SMILES notation for 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile?
The canonical SMILES for 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile is N#CC(O)c1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1.
What is the InChIKey of 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile?
The InChIKey is OANCBZCSLVLIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7I4NO3/c15-8-3-7(4-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)12(20)5-19/h1-4,12,20-21H.
What are the key properties of 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile?
2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile has a molecular weight of 744.83 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetonitrile is sourced from PubChem (CID 169441383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).