2-(benzotriazol-2-yl)-4-octylphenol

C20H25N3O — CID 11500765

IUPAC2-(benzotriazol-2-yl)-4-octylphenol
SMILESCCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N3O/c1-2-3-4-5-6-7-10-16-13-14-20(24)19(15-16)23-21-17-11-8-9-12-18(17)22-23/h8-9,11-15,24H,2-7,10H2,1H3
InChIKeyMPFAYMDFVULHEW-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.03
Rot. Bonds8

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

2-(benzotriazol-2-yl)-4-octylphenol (PubChem CID 11500765) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-octylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-octylphenol
PubChem CID11500765
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(benzotriazol-2-yl)-4-octylphenol
SMILESCCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C20H25N3O/c1-2-3-4-5-6-7-10-16-13-14-20(24)19(15-16)23-21-17-11-8-9-12-18(17)22-23/h8-9,11-15,24H,2-7,10H2,1H3
InChIKeyMPFAYMDFVULHEW-UHFFFAOYSA-N
XLogP5.03
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-octylphenol (CID 11500765) is 2-(benzotriazol-2-yl)-4-octylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-octylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-octylphenol is CCCCCCCCc1ccc(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-octylphenol?
The InChIKey is MPFAYMDFVULHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-3-4-5-6-7-10-16-13-14-20(24)19(15-16)23-21-17-11-8-9-12-18(17)22-23/h8-9,11-15,24H,2-7,10H2,1H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-octylphenol?
2-(benzotriazol-2-yl)-4-octylphenol has a molecular weight of 323.44 g/mol, XLogP of 5.03, 8 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-octylphenol is sourced from PubChem (CID 11500765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).