2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol

C23H31N3O2 — CID 22131584

IUPAC2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
SMILESCCCCCCC(CCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C23H31N3O2/c1-3-5-6-7-11-18(10-4-2)17-28-19-14-15-22(23(27)16-19)26-24-20-12-8-9-13-21(20)25-26/h8-9,12-16,18,27H,3-7,10-11,17H2,1-2H3
InChIKeyLFSNKQYLIRUKMA-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.89
Rot. Bonds11

About 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol

2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol (PubChem CID 22131584) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
PubChem CID22131584
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
SMILESCCCCCCC(CCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1
InChIInChI=1S/C23H31N3O2/c1-3-5-6-7-11-18(10-4-2)17-28-19-14-15-22(23(27)16-19)26-24-20-12-8-9-13-21(20)25-26/h8-9,12-16,18,27H,3-7,10-11,17H2,1-2H3
InChIKeyLFSNKQYLIRUKMA-UHFFFAOYSA-N
XLogP5.89
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol
CID 151401393
2-(benzotriazol-2-yl)-5-[3-(4-ethenylphenoxy)-2-hydroxypropoxy]phenol
CID 20823273
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-ethoxypropan-2-yl] 2-methylprop-2-enoate
CID 142563865
2-(benzotriazol-2-yl)-5-(1-hydroxyethoxy)phenol
CID 23459163
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
[1-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-3-methoxypropan-2-yl] prop-2-enoate
CID 142563864
2-(benzotriazol-2-yl)-5-[[4,6-bis[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]-1,3,5-triazin-2-yl]oxy]phenol
CID 70287304
2-[4-(benzotriazol-2-yl)-3-hydroxyphenoxy]ethyl 2-methylprop-2-enoate
CID 23454979
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
4-octan-2-yloxy-2-(5-phenylbenzotriazol-2-yl)phenol
CID 19389425
[4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 17353

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol (CID 22131584) is 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol is CCCCCCC(CCC)COc1ccc(-n2nc3ccccc3n2)c(O)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol?
The InChIKey is LFSNKQYLIRUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-5-6-7-11-18(10-4-2)17-28-19-14-15-22(23(27)16-19)26-24-20-12-8-9-13-21(20)25-26/h8-9,12-16,18,27H,3-7,10-11,17H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol?
2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol has a molecular weight of 381.52 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol is sourced from PubChem (CID 22131584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).