2-(benzotriazol-2-yl)-4-octoxyphenol

C20H25N3O2 — CID 22388740

IUPAC2-(benzotriazol-2-yl)-4-octoxyphenol
SMILESCCCCCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N3O2/c1-2-3-4-5-6-9-14-25-16-12-13-20(24)19(15-16)23-21-17-10-7-8-11-18(17)22-23/h7-8,10-13,15,24H,2-6,9,14H2,1H3
InChIKeyVGJKSKBMKUFKRQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.87
Rot. Bonds9

About 2-(benzotriazol-2-yl)-4-octoxyphenol

2-(benzotriazol-2-yl)-4-octoxyphenol (PubChem CID 22388740) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-octoxyphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-octoxyphenol
PubChem CID22388740
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name2-(benzotriazol-2-yl)-4-octoxyphenol
SMILESCCCCCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N3O2/c1-2-3-4-5-6-9-14-25-16-12-13-20(24)19(15-16)23-21-17-10-7-8-11-18(17)22-23/h7-8,10-13,15,24H,2-6,9,14H2,1H3
InChIKeyVGJKSKBMKUFKRQ-UHFFFAOYSA-N
XLogP4.87
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-octoxyphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-octoxyphenol (CID 22388740) is 2-(benzotriazol-2-yl)-4-octoxyphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-octoxyphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-octoxyphenol is CCCCCCCCOc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-octoxyphenol?
The InChIKey is VGJKSKBMKUFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-3-4-5-6-9-14-25-16-12-13-20(24)19(15-16)23-21-17-10-7-8-11-18(17)22-23/h7-8,10-13,15,24H,2-6,9,14H2,1H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-octoxyphenol?
2-(benzotriazol-2-yl)-4-octoxyphenol has a molecular weight of 339.44 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-octoxyphenol is sourced from PubChem (CID 22388740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).