ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile

C19H19N3O — CID 167474314

IUPACethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
SMILESCC.N#Cc1cccc(COc2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C17H13N3O.C2H6/c18-9-13-2-1-3-14(8-13)11-21-16-6-4-15(5-7-16)17-10-19-12-20-17;1-2/h1-8,10,12H,11H2,(H,19,20);1-2H3
InChIKeyNOQJXKNPUSNFFJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.55
Rot. Bonds4

About ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile

ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile (PubChem CID 167474314) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Nameethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
PubChem CID167474314
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Nameethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile
SMILESCC.N#Cc1cccc(COc2ccc(-c3cnc[nH]3)cc2)c1
InChIInChI=1S/C17H13N3O.C2H6/c18-9-13-2-1-3-14(8-13)11-21-16-6-4-15(5-7-16)17-10-19-12-20-17;1-2/h1-8,10,12H,11H2,(H,19,20);1-2H3
InChIKeyNOQJXKNPUSNFFJ-UHFFFAOYSA-N
XLogP4.55
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile (CID 167474314) is ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile is CC.N#Cc1cccc(COc2ccc(-c3cnc[nH]3)cc2)c1.
What is the InChIKey of ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
The InChIKey is NOQJXKNPUSNFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O.C2H6/c18-9-13-2-1-3-14(8-13)11-21-16-6-4-15(5-7-16)17-10-19-12-20-17;1-2/h1-8,10,12H,11H2,(H,19,20);1-2H3.
What are the key properties of ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile?
ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[4-(1H-imidazol-5-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 167474314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).