4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol

C29H36O — CID 149334289

IUPAC4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCc2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H36O/c1-28(2,3)25-19-24(20-26(27(25)30)29(4,5)6)17-14-21-12-15-23(16-13-21)18-22-10-8-7-9-11-22/h7-13,15-16,19-20,30H,14,17-18H2,1-6H3
InChIKeyYCXSQWURCRNTEH-UHFFFAOYSA-N
MW400.61 g/mol
LogP7.36
Rot. Bonds5

About 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol

4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol (PubChem CID 149334289) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
PubChem CID149334289
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CCc2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H36O/c1-28(2,3)25-19-24(20-26(27(25)30)29(4,5)6)17-14-21-12-15-23(16-13-21)18-22-10-8-7-9-11-22/h7-13,15-16,19-20,30H,14,17-18H2,1-6H3
InChIKeyYCXSQWURCRNTEH-UHFFFAOYSA-N
XLogP7.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
CID 7444512
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
4-benzyl-2-[1-(5-benzyl-3-tert-butyl-2-hydroxyphenyl)butyl]-6-tert-butylphenol
CID 71368019
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]-N-(4-methylpentan-2-yl)anilino]methyl]-2,6-ditert-butylphenol
CID 58031325
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
CID 19909148
2,6-ditert-butyl-4-[[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-phenylsulfanylphenyl]methyl]phenol
CID 58276202
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol (CID 149334289) is 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CCc2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol?
The InChIKey is YCXSQWURCRNTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O/c1-28(2,3)25-19-24(20-26(27(25)30)29(4,5)6)17-14-21-12-15-23(16-13-21)18-22-10-8-7-9-11-22/h7-13,15-16,19-20,30H,14,17-18H2,1-6H3.
What are the key properties of 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol?
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol has a molecular weight of 400.61 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 149334289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).