3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile

C19H15N3O2 — CID 118723945

IUPAC3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1
InChIInChI=1S/C19H15N3O2/c20-11-15-2-1-3-16(10-15)13-24-18-6-4-17(5-7-18)19(23)12-22-9-8-21-14-22/h1-10,14H,12-13H2
InChIKeySCEMFZFICLOMHW-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.22
Rot. Bonds6

About 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile

3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile (PubChem CID 118723945) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile
PubChem CID118723945
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1
InChIInChI=1S/C19H15N3O2/c20-11-15-2-1-3-16(10-15)13-24-18-6-4-17(5-7-18)19(23)12-22-9-8-21-14-22/h1-10,14H,12-13H2
InChIKeySCEMFZFICLOMHW-UHFFFAOYSA-N
XLogP3.22
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile (CID 118723945) is 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(C(=O)Cn3ccnc3)cc2)c1.
What is the InChIKey of 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile?
The InChIKey is SCEMFZFICLOMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-11-15-2-1-3-16(10-15)13-24-18-6-4-17(5-7-18)19(23)12-22-9-8-21-14-22/h1-10,14H,12-13H2.
What are the key properties of 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile?
3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile has a molecular weight of 317.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 118723945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).