2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol

C32H41N3O2 — CID 15857769

IUPAC2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H41N3O2/c1-20-14-21(28(36)24(15-20)31(5,6)7)16-22-17-23(32(8,9)19-30(2,3)4)18-27(29(22)37)35-33-25-12-10-11-13-26(25)34-35/h10-15,17-18,36-37H,16,19H2,1-9H3
InChIKeyLEGLETKSWODEBL-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.74
Rot. Bonds5

About 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol

2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol (PubChem CID 15857769) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol
PubChem CID15857769
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H41N3O2/c1-20-14-21(28(36)24(15-20)31(5,6)7)16-22-17-23(32(8,9)19-30(2,3)4)18-27(29(22)37)35-33-25-12-10-11-13-26(25)34-35/h10-15,17-18,36-37H,16,19H2,1-9H3
InChIKeyLEGLETKSWODEBL-UHFFFAOYSA-N
XLogP7.74
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol (CID 15857769) is 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol is Cc1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol?
The InChIKey is LEGLETKSWODEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-20-14-21(28(36)24(15-20)31(5,6)7)16-22-17-23(32(8,9)19-30(2,3)4)18-27(29(22)37)35-33-25-12-10-11-13-26(25)34-35/h10-15,17-18,36-37H,16,19H2,1-9H3.
What are the key properties of 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol?
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol has a molecular weight of 499.70 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 15857769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).