4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile

C22H18N4O2 — CID 2101868

IUPAC4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C22H18N4O2/c23-14-17-5-7-18(8-6-17)15-28-22-10-9-16(11-12-27)13-21(22)26-24-19-3-1-2-4-20(19)25-26/h1-10,13,27H,11-12,15H2
InChIKeyIXWIWOMPJRKDHC-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.41
Rot. Bonds6

About 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile

4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile (PubChem CID 2101868) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile
PubChem CID2101868
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C22H18N4O2/c23-14-17-5-7-18(8-6-17)15-28-22-10-9-16(11-12-27)13-21(22)26-24-19-3-1-2-4-20(19)25-26/h1-10,13,27H,11-12,15H2
InChIKeyIXWIWOMPJRKDHC-UHFFFAOYSA-N
XLogP3.41
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile (CID 2101868) is 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile?
The InChIKey is IXWIWOMPJRKDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-14-17-5-7-18(8-6-17)15-28-22-10-9-16(11-12-27)13-21(22)26-24-19-3-1-2-4-20(19)25-26/h1-10,13,27H,11-12,15H2.
What are the key properties of 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile?
4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile has a molecular weight of 370.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzotriazol-2-yl)-4-(2-hydroxyethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2101868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).