3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile

C19H16ClN3O2 — CID 138471352

IUPAC3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-14-22-7-8-23(14)16-3-2-4-17(12-16)24-9-10-25-19-6-5-15(13-21)11-18(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyWJVPADFVXZPWNZ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.16
Rot. Bonds6

About 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile

3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471352) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471352
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-14-22-7-8-23(14)16-3-2-4-17(12-16)24-9-10-25-19-6-5-15(13-21)11-18(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyWJVPADFVXZPWNZ-UHFFFAOYSA-N
XLogP4.16
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (CID 138471352) is 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is WJVPADFVXZPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-14-22-7-8-23(14)16-3-2-4-17(12-16)24-9-10-25-19-6-5-15(13-21)11-18(19)20/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 353.81 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).