2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol

C28H34N4O2 — CID 102115443

IUPAC2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
SMILESCc1cc(-n2nc3ccccc3n2)c(O)cc1CNc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O2/c1-17-12-24(32-30-22-10-8-9-11-23(22)31-32)25(33)13-18(17)16-29-19-14-20(27(2,3)4)26(34)21(15-19)28(5,6)7/h8-15,29,33-34H,16H2,1-7H3
InChIKeyPZPCKVJUMKKBFS-UHFFFAOYSA-N
MW458.61 g/mol
LogP6.35
Rot. Bonds4

About 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol

2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol (PubChem CID 102115443) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
PubChem CID102115443
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
SMILESCc1cc(-n2nc3ccccc3n2)c(O)cc1CNc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O2/c1-17-12-24(32-30-22-10-8-9-11-23(22)31-32)25(33)13-18(17)16-29-19-14-20(27(2,3)4)26(34)21(15-19)28(5,6)7/h8-15,29,33-34H,16H2,1-7H3
InChIKeyPZPCKVJUMKKBFS-UHFFFAOYSA-N
XLogP6.35
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol
CID 88765694
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol
CID 88764504
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
2-[4-(benzotriazol-2-yl)-2-tert-butyl-5-hydroxyphenoxy]acetic acid
CID 139724860
2-(benzotriazol-2-yl)-6-tert-butyl-3-methylphenol
CID 88632349
2-(5-anilinobenzotriazol-2-yl)-6-tert-butyl-4-methylphenol
CID 155248900
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 21093204

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol (CID 102115443) is 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol is Cc1cc(-n2nc3ccccc3n2)c(O)cc1CNc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol?
The InChIKey is PZPCKVJUMKKBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-17-12-24(32-30-22-10-8-9-11-23(22)31-32)25(33)13-18(17)16-29-19-14-20(27(2,3)4)26(34)21(15-19)28(5,6)7/h8-15,29,33-34H,16H2,1-7H3.
What are the key properties of 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol?
2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol has a molecular weight of 458.61 g/mol, XLogP of 6.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol is sourced from PubChem (CID 102115443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).