2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile

C16H14INO2 — CID 43289842

IUPAC2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(I)cc2)cc1
InChIInChI=1S/C16H14INO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2
InChIKeyIKQWOONYCJYBON-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.82
Rot. Bonds6

About 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile

2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile (PubChem CID 43289842) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
PubChem CID43289842
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCOc2ccc(I)cc2)cc1
InChIInChI=1S/C16H14INO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2
InChIKeyIKQWOONYCJYBON-UHFFFAOYSA-N
XLogP3.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.82
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 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]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

2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
2-[4-[2-(4-bromo-3-fluorophenoxy)ethoxy]phenyl]acetonitrile
CID 63998859
2-[4-(2-pyridin-4-ylethoxy)phenyl]acetonitrile
CID 60890728
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
2-[4-[2-(2-methylsulfanylphenoxy)ethoxy]phenyl]acetonitrile
CID 63647471
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile (CID 43289842) is 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile is N#CCc1ccc(OCCOc2ccc(I)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile?
The InChIKey is IKQWOONYCJYBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO2/c17-14-3-7-16(8-4-14)20-12-11-19-15-5-1-13(2-6-15)9-10-18/h1-8H,9,11-12H2.
What are the key properties of 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile?
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile has a molecular weight of 379.20 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile is sourced from PubChem (CID 43289842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).