2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol

C21H27BrO — CID 177315447

IUPAC2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol
SMILESCc1cc(Br)c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H27BrO/c1-13-8-17(19(23)18(22)9-13)14-10-15(20(2,3)4)12-16(11-14)21(5,6)7/h8-12,23H,1-7H3
InChIKeyLEVDSNNRNXQYKE-UHFFFAOYSA-N
MW375.35 g/mol
LogP6.73
Rot. Bonds1

About 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol

2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol (PubChem CID 177315447) has the molecular formula C21H27BrO and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol.

Molecular Properties

Compound Name2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol
PubChem CID177315447
Molecular FormulaC21H27BrO
Molecular Weight375.35 g/mol
Exact Mass374.12
IUPAC Name2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol
SMILESCc1cc(Br)c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C21H27BrO/c1-13-8-17(19(23)18(22)9-13)14-10-15(20(2,3)4)12-16(11-14)21(5,6)7/h8-12,23H,1-7H3
InChIKeyLEVDSNNRNXQYKE-UHFFFAOYSA-N
XLogP6.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
CID 177315432
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
CID 20749767
benzene-1,4-diol;1,3-ditert-butyl-5-methylbenzene
CID 174888195
3-bromo-5-(4-tert-butylphenyl)-4-hydroxybenzonitrile
CID 167328994
carbanide;2-(3,5-ditert-butylphenyl)-6-[6-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]-3,4,5-trifluorophenoxy]propoxy]-2,3,4-trifluorophenyl]-4-methylphenol;zirconium(2+)
CID 140918437
CID 158661910
CID 158661910
2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylphenol
CID 132548292
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-bromo-4-(2,5-dimethylphenyl)-6-methylphenol
CID 152614639
4-tert-butyl-2-[2-[4-[2-(5-tert-butyl-2-hydroxy-3-phenylphenyl)phenoxy]butoxy]phenyl]-6-phenylphenol;2-(3,5-ditert-butylphenyl)-6-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-4-methylphenol;2-[2-[2-[2-[2-hydroxy-5-methyl-3-(4-phenylphenyl)phenyl]phenoxy]ethoxy]phenyl]-4-methyl-6-(4-phenylphenyl)phenol
CID 159373653
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381
2-bromo-6-[(3-bromo-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 23386525

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol?
The IUPAC name of 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol (CID 177315447) is 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol.
What is the SMILES notation for 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol?
The canonical SMILES for 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol is Cc1cc(Br)c(O)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol?
The InChIKey is LEVDSNNRNXQYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO/c1-13-8-17(19(23)18(22)9-13)14-10-15(20(2,3)4)12-16(11-14)21(5,6)7/h8-12,23H,1-7H3.
What are the key properties of 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol?
2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol has a molecular weight of 375.35 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol is sourced from PubChem (CID 177315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).