3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol

C23H31N3O2 — CID 151401393

IUPAC3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol
SMILESCCCCCCC(CCC)Cc1ccc(-n2nc3ccccc3n2)c(O)c1O
InChIInChI=1S/C23H31N3O2/c1-3-5-6-7-11-17(10-4-2)16-18-14-15-21(23(28)22(18)27)26-24-19-12-8-9-13-20(19)25-26/h8-9,12-15,17,27-28H,3-7,10-11,16H2,1-2H3
InChIKeyOWOFMKZCMMXGII-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.76
Rot. Bonds10

About 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol

3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol (PubChem CID 151401393) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol
PubChem CID151401393
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol
SMILESCCCCCCC(CCC)Cc1ccc(-n2nc3ccccc3n2)c(O)c1O
InChIInChI=1S/C23H31N3O2/c1-3-5-6-7-11-17(10-4-2)16-18-14-15-21(23(28)22(18)27)26-24-19-12-8-9-13-20(19)25-26/h8-9,12-15,17,27-28H,3-7,10-11,16H2,1-2H3
InChIKeyOWOFMKZCMMXGII-UHFFFAOYSA-N
XLogP5.76
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
CID 22131584
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
2-decan-5-ylbenzotriazole
CID 10264563
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-3-(5-propyloctyl)phenol
CID 87587889
2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
2-(2-hexyl-5-propylundecyl)benzenethiol
CID 173386927
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
4-(2-butyltetradecyl)phenol
CID 70630098

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol?
The IUPAC name of 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol (CID 151401393) is 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol.
What is the SMILES notation for 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol?
The canonical SMILES for 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol is CCCCCCC(CCC)Cc1ccc(-n2nc3ccccc3n2)c(O)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol?
The InChIKey is OWOFMKZCMMXGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-5-6-7-11-17(10-4-2)16-18-14-15-21(23(28)22(18)27)26-24-19-12-8-9-13-20(19)25-26/h8-9,12-15,17,27-28H,3-7,10-11,16H2,1-2H3.
What are the key properties of 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol?
3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol has a molecular weight of 381.52 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-6-(2-propyloctyl)benzene-1,2-diol is sourced from PubChem (CID 151401393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).