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

C21H19N3O2 — CID 138471311

IUPAC4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1
InChIInChI=1S/C21H19N3O2/c22-15-16-4-8-19(9-5-16)25-12-13-26-20-3-1-2-18(14-20)24-11-10-23-21(24)17-6-7-17/h1-5,8-11,14,17H,6-7,12-13H2
InChIKeyAZJIYOCNWUEQAE-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.08
Rot. Bonds7

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

4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471311) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471311
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1
InChIInChI=1S/C21H19N3O2/c22-15-16-4-8-19(9-5-16)25-12-13-26-20-3-1-2-18(14-20)24-11-10-23-21(24)17-6-7-17/h1-5,8-11,14,17H,6-7,12-13H2
InChIKeyAZJIYOCNWUEQAE-UHFFFAOYSA-N
XLogP4.08
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-methoxybenzonitrile
CID 138471307
3-Chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471318
3-Chloro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471352
3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471365
3-Methoxy-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
CID 138471402
4-[(2R)-1-[3-(2-cyclopropylimidazol-1-yl)phenoxy]propan-2-yl]oxy-3-fluorobenzonitrile
CID 138471422
4-Imidazol-1-ylmethyl-2-(3-phenylamino-phenoxy)-benzonitrile
CID 21697006
3-Fluoro-4-[2-[2-(2-methylimidazol-1-yl)pyridin-4-yl]oxyethoxy]benzonitrile
CID 138471294
4-(2-((2-(2-cyclopropyl-1H-imidazol-1-yl)pyridin-4-yl)oxy)ethoxy)-3-fluorobenzonitrile
CID 138471398
2-(4-ethoxyphenyl)-1-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
CID 12005540
3-(imidazol-1-ylmethyl)-N-(3-methoxyphenyl)aniline
CID 71601806
1,2-bis(4-methoxyphenyl)-1H-imidazole
CID 11254493

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (CID 138471311) is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)cc1.
What is the InChIKey of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is AZJIYOCNWUEQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c22-15-16-4-8-19(9-5-16)25-12-13-26-20-3-1-2-18(14-20)24-11-10-23-21(24)17-6-7-17/h1-5,8-11,14,17H,6-7,12-13H2.
What are the key properties of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).