2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol

C21H25N3O — CID 11404912

IUPAC2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol
SMILESC=CC(CCCCC)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O/c1-4-6-7-10-16(5-2)17-13-15(3)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h5,8-9,11-14,16,25H,2,4,6-7,10H2,1,3H3
InChIKeyOZCNJKYNYJZISP-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.28
Rot. Bonds7

About 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol

2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol (PubChem CID 11404912) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol
PubChem CID11404912
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol
SMILESC=CC(CCCCC)c1cc(C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C21H25N3O/c1-4-6-7-10-16(5-2)17-13-15(3)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h5,8-9,11-14,16,25H,2,4,6-7,10H2,1,3H3
InChIKeyOZCNJKYNYJZISP-UHFFFAOYSA-N
XLogP5.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Drometrizole
CID 17113
Octrizole
CID 62485
Bisoctrizole
CID 3571576
UV-328
CID 33263
Tinuvin
CID 62531
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
CID 77470
2-(2H-Benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol
CID 112412
2-(2'-Hydroxy-3'5-di-tert-butylphenyl) benzotriazole
CID 77455
4-tert-Butyl-6-sec-butyl-2-(2H-benzotriazol-2-yl)phenol
CID 118327
2-Propenoic acid, 2-methyl-, 2-[3-(2H-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl ester
CID 726893
Benzeneethanol, 3-(2H-benzotriazol-2-yl)-4-hydroxy-
CID 688251
Drometrizole trisiloxane
CID 9848888

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol (CID 11404912) is 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol is C=CC(CCCCC)c1cc(C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol?
The InChIKey is OZCNJKYNYJZISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-4-6-7-10-16(5-2)17-13-15(3)14-20(21(17)25)24-22-18-11-8-9-12-19(18)23-24/h5,8-9,11-14,16,25H,2,4,6-7,10H2,1,3H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol?
2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol has a molecular weight of 335.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-methyl-6-oct-1-en-3-ylphenol is sourced from PubChem (CID 11404912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).