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

C20H19N3O3 — CID 138471402

IUPAC3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C)c1
InChIInChI=1S/C20H19N3O3/c1-15-22-8-9-23(15)17-4-3-5-18(13-17)25-10-11-26-19-7-6-16(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMYLHNIBKADVMPD-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.52
Rot. Bonds7

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

3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471402) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471402
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C)c1
InChIInChI=1S/C20H19N3O3/c1-15-22-8-9-23(15)17-4-3-5-18(13-17)25-10-11-26-19-7-6-16(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3
InChIKeyMYLHNIBKADVMPD-UHFFFAOYSA-N
XLogP3.52
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (CID 138471402) is 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is COc1cc(C#N)ccc1OCCOc1cccc(-n2ccnc2C)c1.
What is the InChIKey of 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is MYLHNIBKADVMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-15-22-8-9-23(15)17-4-3-5-18(13-17)25-10-11-26-19-7-6-16(14-21)12-20(19)24-2/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).