2-benzyl-4,5-ditert-butylphenol

C21H28O — CID 21430785

IUPAC2-benzyl-4,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(Cc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)14-18(17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3
InChIKeyUAEXDUPBGPJHQF-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.58
Rot. Bonds2

About 2-benzyl-4,5-ditert-butylphenol

2-benzyl-4,5-ditert-butylphenol (PubChem CID 21430785) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-benzyl-4,5-ditert-butylphenol.

Molecular Properties

Compound Name2-benzyl-4,5-ditert-butylphenol
PubChem CID21430785
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name2-benzyl-4,5-ditert-butylphenol
SMILESCC(C)(C)c1cc(O)c(Cc2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)14-18(17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3
InChIKeyUAEXDUPBGPJHQF-UHFFFAOYSA-N
XLogP5.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-2-tert-butylphenol
CID 154096643
2-benzylphenol;ethane
CID 91068983
1,4-ditert-butyl-2,5-bis[(4-methylphenyl)methyl]benzene
CID 174009855
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
4-[2-(2,4-dibenzylphenyl)propan-2-yl]phenol
CID 142758885
4-benzyl-1,6-ditert-butylnaphthalene
CID 159821792
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
lithium;2-benzylphenol;hydride
CID 174706000
(5-benzyl-2,4-dihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 19910307
3-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]-2-methylprop-2-enoic acid
CID 56992584

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-ditert-butylphenol?
The IUPAC name of 2-benzyl-4,5-ditert-butylphenol (CID 21430785) is 2-benzyl-4,5-ditert-butylphenol.
What is the SMILES notation for 2-benzyl-4,5-ditert-butylphenol?
The canonical SMILES for 2-benzyl-4,5-ditert-butylphenol is CC(C)(C)c1cc(O)c(Cc2ccccc2)cc1C(C)(C)C.
What is the InChIKey of 2-benzyl-4,5-ditert-butylphenol?
The InChIKey is UAEXDUPBGPJHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)19(22)14-18(17)21(4,5)6/h7-11,13-14,22H,12H2,1-6H3.
What are the key properties of 2-benzyl-4,5-ditert-butylphenol?
2-benzyl-4,5-ditert-butylphenol has a molecular weight of 296.45 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-ditert-butylphenol is sourced from PubChem (CID 21430785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).