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

C21H18ClN3O2 — CID 138471318

IUPAC3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1
InChIInChI=1S/C21H18ClN3O2/c22-19-12-15(14-23)4-7-20(19)27-11-10-26-18-3-1-2-17(13-18)25-9-8-24-21(25)16-5-6-16/h1-4,7-9,12-13,16H,5-6,10-11H2
InChIKeyMNEOWBDGBJBREB-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.73
Rot. Bonds7

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

3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471318) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471318
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1
InChIInChI=1S/C21H18ClN3O2/c22-19-12-15(14-23)4-7-20(19)27-11-10-26-18-3-1-2-17(13-18)25-9-8-24-21(25)16-5-6-16/h1-4,7-9,12-13,16H,5-6,10-11H2
InChIKeyMNEOWBDGBJBREB-UHFFFAOYSA-N
XLogP4.73
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile (CID 138471318) is 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is MNEOWBDGBJBREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-19-12-15(14-23)4-7-20(19)27-11-10-26-18-3-1-2-17(13-18)25-9-8-24-21(25)16-5-6-16/h1-4,7-9,12-13,16H,5-6,10-11H2.
What are the key properties of 3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile?
3-chloro-4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.73, 7 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-cyclopropylimidazol-1-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).