2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole

C22H19N3O — CID 89227340

IUPAC2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole
SMILESC=C(C)COc1ccc(-c2ccccc2)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H19N3O/c1-16(2)15-26-22-13-12-18(17-8-4-3-5-9-17)14-21(22)25-23-19-10-6-7-11-20(19)24-25/h3-14H,1,15H2,2H3
InChIKeyUPNFHWMNULXNND-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.04
Rot. Bonds5

About 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole

2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole (PubChem CID 89227340) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole
PubChem CID89227340
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole
SMILESC=C(C)COc1ccc(-c2ccccc2)cc1-n1nc2ccccc2n1
InChIInChI=1S/C22H19N3O/c1-16(2)15-26-22-13-12-18(17-8-4-3-5-9-17)14-21(22)25-23-19-10-6-7-11-20(19)24-25/h3-14H,1,15H2,2H3
InChIKeyUPNFHWMNULXNND-UHFFFAOYSA-N
XLogP5.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole (CID 89227340) is 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole is C=C(C)COc1ccc(-c2ccccc2)cc1-n1nc2ccccc2n1.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole?
The InChIKey is UPNFHWMNULXNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-16(2)15-26-22-13-12-18(17-8-4-3-5-9-17)14-21(22)25-23-19-10-6-7-11-20(19)24-25/h3-14H,1,15H2,2H3.
What are the key properties of 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole?
2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole has a molecular weight of 341.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)-5-phenylphenyl]benzotriazole is sourced from PubChem (CID 89227340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).