5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol

C22H28ClN3O2 — CID 174462980

IUPAC5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol
SMILESCCCCCCCCOc1ccc(C(Cl)Cn2nc3ccccc3n2)cc1O
InChIInChI=1S/C22H28ClN3O2/c1-2-3-4-5-6-9-14-28-22-13-12-17(15-21(22)27)18(23)16-26-24-19-10-7-8-11-20(19)25-26/h7-8,10-13,15,18,27H,2-6,9,14,16H2,1H3
InChIKeyKELKNTMZHXEGNH-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.86
Rot. Bonds11

About 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol

5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol (PubChem CID 174462980) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol.

Molecular Properties

Compound Name5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol
PubChem CID174462980
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol
SMILESCCCCCCCCOc1ccc(C(Cl)Cn2nc3ccccc3n2)cc1O
InChIInChI=1S/C22H28ClN3O2/c1-2-3-4-5-6-9-14-28-22-13-12-17(15-21(22)27)18(23)16-26-24-19-10-7-8-11-20(19)25-26/h7-8,10-13,15,18,27H,2-6,9,14,16H2,1H3
InChIKeyKELKNTMZHXEGNH-UHFFFAOYSA-N
XLogP5.86
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-aminoethyl)-2-heptoxyphenol
CID 67604172
4-nonoxybenzene-1,3-diol
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2-tridecoxyphenol
CID 67178320
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
CID 151018306
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 135843600
3-tetradecoxybenzene-1,2-diol
CID 152769078
CID 102285591
CID 102285591

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol?
The IUPAC name of 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol (CID 174462980) is 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol.
What is the SMILES notation for 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol?
The canonical SMILES for 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol is CCCCCCCCOc1ccc(C(Cl)Cn2nc3ccccc3n2)cc1O.
What is the InChIKey of 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol?
The InChIKey is KELKNTMZHXEGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-2-3-4-5-6-9-14-28-22-13-12-17(15-21(22)27)18(23)16-26-24-19-10-7-8-11-20(19)25-26/h7-8,10-13,15,18,27H,2-6,9,14,16H2,1H3.
What are the key properties of 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol?
5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol has a molecular weight of 401.94 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol is sourced from PubChem (CID 174462980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).