2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile

C22H22N4O2 — CID 54350648

IUPAC2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile
SMILESCCC(C)(C)c1ccc(OC2CC=CO2)c(-n2nc3ccc(C#N)cc3n2)c1
InChIInChI=1S/C22H22N4O2/c1-4-22(2,3)16-8-10-20(28-21-6-5-11-27-21)19(13-16)26-24-17-9-7-15(14-23)12-18(17)25-26/h5,7-13,21H,4,6H2,1-3H3
InChIKeyUFMMQNRKDIYJHO-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.62
Rot. Bonds5

About 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile

2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile (PubChem CID 54350648) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile
PubChem CID54350648
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile
SMILESCCC(C)(C)c1ccc(OC2CC=CO2)c(-n2nc3ccc(C#N)cc3n2)c1
InChIInChI=1S/C22H22N4O2/c1-4-22(2,3)16-8-10-20(28-21-6-5-11-27-21)19(13-16)26-24-17-9-7-15(14-23)12-18(17)25-26/h5,7-13,21H,4,6H2,1-3H3
InChIKeyUFMMQNRKDIYJHO-UHFFFAOYSA-N
XLogP4.62
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile?
The IUPAC name of 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile (CID 54350648) is 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile.
What is the SMILES notation for 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile?
The canonical SMILES for 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile is CCC(C)(C)c1ccc(OC2CC=CO2)c(-n2nc3ccc(C#N)cc3n2)c1.
What is the InChIKey of 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile?
The InChIKey is UFMMQNRKDIYJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-22(2,3)16-8-10-20(28-21-6-5-11-27-21)19(13-16)26-24-17-9-7-15(14-23)12-18(17)25-26/h5,7-13,21H,4,6H2,1-3H3.
What are the key properties of 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile?
2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydrofuran-2-yloxy)-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carbonitrile is sourced from PubChem (CID 54350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).