1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene

C28H33BrO — CID 20749767

IUPAC1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
SMILESCc1cc(Br)c(OCc2ccccc2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C28H33BrO/c1-19-13-24(26(25(29)14-19)30-18-20-11-9-8-10-12-20)21-15-22(27(2,3)4)17-23(16-21)28(5,6)7/h8-17H,18H2,1-7H3
InChIKeyUBOBXNZLJXAYQT-UHFFFAOYSA-N
MW465.48 g/mol
LogP8.60
Rot. Bonds4

About 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene

1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene (PubChem CID 20749767) has the molecular formula C28H33BrO and a molecular weight of 465.48 g/mol. Its IUPAC name is 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
PubChem CID20749767
Molecular FormulaC28H33BrO
Molecular Weight465.48 g/mol
Exact Mass464.17
IUPAC Name1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene
SMILESCc1cc(Br)c(OCc2ccccc2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C28H33BrO/c1-19-13-24(26(25(29)14-19)30-18-20-11-9-8-10-12-20)21-15-22(27(2,3)4)17-23(16-21)28(5,6)7/h8-17H,18H2,1-7H3
InChIKeyUBOBXNZLJXAYQT-UHFFFAOYSA-N
XLogP8.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-5-methyl-2-phenylmethoxyphenyl)phenol
CID 20749744
2-bromo-6-(3,5-ditert-butylphenyl)-4-methylphenol
CID 177315447
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
3-bromo-5-methyl-4-phenylmethoxyaniline
CID 142435992
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,26-diol
CID 11388780
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4270710
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
2-bromo-6-(2-hydroxyphenyl)-4-methylphenol;phenylmethoxymethylbenzene
CID 22508442

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene?
The IUPAC name of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene (CID 20749767) is 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene is Cc1cc(Br)c(OCc2ccccc2)c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene?
The InChIKey is UBOBXNZLJXAYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrO/c1-19-13-24(26(25(29)14-19)30-18-20-11-9-8-10-12-20)21-15-22(27(2,3)4)17-23(16-21)28(5,6)7/h8-17H,18H2,1-7H3.
What are the key properties of 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene?
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene has a molecular weight of 465.48 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-phenylmethoxybenzene is sourced from PubChem (CID 20749767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).