3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile

C15H10I3NO2 — CID 63514562

IUPAC3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C15H10I3NO2/c16-11-7-13(17)15(14(18)8-11)21-5-4-20-12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2
InChIKeyPPHIHCFDHCIYAY-UHFFFAOYSA-N
MW616.96 g/mol
LogP4.83
Rot. Bonds5

About 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile

3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile (PubChem CID 63514562) has the molecular formula C15H10I3NO2 and a molecular weight of 616.96 g/mol. Its IUPAC name is 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
PubChem CID63514562
Molecular FormulaC15H10I3NO2
Molecular Weight616.96 g/mol
Exact Mass616.78
IUPAC Name3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
SMILESN#Cc1cccc(OCCOc2c(I)cc(I)cc2I)c1
InChIInChI=1S/C15H10I3NO2/c16-11-7-13(17)15(14(18)8-11)21-5-4-20-12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2
InChIKeyPPHIHCFDHCIYAY-UHFFFAOYSA-N
XLogP4.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile 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

3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-(6-bromohexoxy)benzonitrile
CID 13450889
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-pent-3-ynoxybenzonitrile
CID 104743889
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile (CID 63514562) is 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile is N#Cc1cccc(OCCOc2c(I)cc(I)cc2I)c1.
What is the InChIKey of 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile?
The InChIKey is PPHIHCFDHCIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10I3NO2/c16-11-7-13(17)15(14(18)8-11)21-5-4-20-12-3-1-2-10(6-12)9-19/h1-3,6-8H,4-5H2.
What are the key properties of 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile?
3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile has a molecular weight of 616.96 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 63514562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).