4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane

C23H24FN3O2 — CID 142544641

IUPAC4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
SMILESCC.N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(F)c1
InChIInChI=1S/C21H18FN3O2.C2H6/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;1-2/h1-4,7-9,12-13,16H,5-6,10-11H2;1-2H3
InChIKeyDLOIBSVKQMOHGS-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.24
Rot. Bonds7

About 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane

4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane (PubChem CID 142544641) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane.

Molecular Properties

Compound Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
PubChem CID142544641
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane
SMILESCC.N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(F)c1
InChIInChI=1S/C21H18FN3O2.C2H6/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;1-2/h1-4,7-9,12-13,16H,5-6,10-11H2;1-2H3
InChIKeyDLOIBSVKQMOHGS-UHFFFAOYSA-N
XLogP5.24
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.24
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-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-methoxybenzonitrile;ethane
CID 142544647
4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
CID 138486313
3-fluoro-4-[2-[3-(2-methylimidazol-1-yl)phenoxy]propoxy]benzonitrile
CID 138471472
3-fluoro-4-[1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yloxy]benzonitrile
CID 138471326
4-[2-(3-bromophenoxy)ethoxy]-3-fluorobenzonitrile
CID 107667700
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
4-[3-[4-[3-(4-cyano-2-fluorophenoxy)propyl]piperazin-1-yl]propoxy]-3-fluorobenzonitrile
CID 67135650
3-fluoro-4-nonoxybenzonitrile
CID 107670423
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methoxy]benzonitrile
CID 109416180
3-amino-4-(2-cyclohexylimidazol-1-yl)benzonitrile
CID 59198607

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane?
The IUPAC name of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane (CID 142544641) is 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane.
What is the SMILES notation for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane?
The canonical SMILES for 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane is CC.N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(F)c1.
What is the InChIKey of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane?
The InChIKey is DLOIBSVKQMOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2.C2H6/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;1-2/h1-4,7-9,12-13,16H,5-6,10-11H2;1-2H3.
What are the key properties of 4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane?
4-[2-[3-(2-cyclopropylimidazol-1-yl)phenoxy]ethoxy]-3-fluorobenzonitrile;ethane has a molecular weight of 393.46 g/mol, XLogP of 5.24, 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]-3-fluorobenzonitrile;ethane is sourced from PubChem (CID 142544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).