2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol

C29H43N3O — CID 141058122

IUPAC2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol
SMILESCCCCCCCCCCCCCCCCc1cc(C)cc(-c2cccc3n[nH]nc23)c1O
InChIInChI=1S/C29H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-21-23(2)22-26(29(24)33)25-19-17-20-27-28(25)31-32-30-27/h17,19-22,33H,3-16,18H2,1-2H3,(H,30,31,32)
InChIKeyDHEAOZFILWFVBS-UHFFFAOYSA-N
MW449.68 g/mol
LogP8.66
Rot. Bonds16

About 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol

2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol (PubChem CID 141058122) has the molecular formula C29H43N3O and a molecular weight of 449.68 g/mol. Its IUPAC name is 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol.

Molecular Properties

Compound Name2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol
PubChem CID141058122
Molecular FormulaC29H43N3O
Molecular Weight449.68 g/mol
Exact Mass449.34
IUPAC Name2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol
SMILESCCCCCCCCCCCCCCCCc1cc(C)cc(-c2cccc3n[nH]nc23)c1O
InChIInChI=1S/C29H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-21-23(2)22-26(29(24)33)25-19-17-20-27-28(25)31-32-30-27/h17,19-22,33H,3-16,18H2,1-2H3,(H,30,31,32)
InChIKeyDHEAOZFILWFVBS-UHFFFAOYSA-N
XLogP8.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxy-5-methyl-3-pentylphenyl)-4-methyl-6-pentylphenol
CID 20661068
4,5-dioctyl-2H-benzotriazole
CID 162019342
2-hexyl-6-[(3-hexyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 3293989
4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol
CID 174385560
2,6-di(nonyl)phenol;4-methylphenol
CID 159290402
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-butyl-6-(dimethylamino)-4-methylphenol
CID 67848119
2-(2-hydroxyphenyl)-6-pentylphenol
CID 174858636
1-(2H-benzotriazol-4-yl)octan-1-one
CID 141420128
2-methyl-6-undecylphenol
CID 174998801
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2H-benzotriazole;hexylbenzene
CID 158994686

Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol?
The IUPAC name of 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol (CID 141058122) is 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol.
What is the SMILES notation for 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol?
The canonical SMILES for 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol is CCCCCCCCCCCCCCCCc1cc(C)cc(-c2cccc3n[nH]nc23)c1O.
What is the InChIKey of 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol?
The InChIKey is DHEAOZFILWFVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-21-23(2)22-26(29(24)33)25-19-17-20-27-28(25)31-32-30-27/h17,19-22,33H,3-16,18H2,1-2H3,(H,30,31,32).
What are the key properties of 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol?
2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol has a molecular weight of 449.68 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol is sourced from PubChem (CID 141058122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).