1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene

C24H24Br2O2 — CID 174428165

IUPAC1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
SMILESCOc1c(Cc2ccccc2)cc(Oc2c(Br)cc(C)cc2Br)cc1C(C)C
InChIInChI=1S/C24H24Br2O2/c1-15(2)20-14-19(28-24-21(25)10-16(3)11-22(24)26)13-18(23(20)27-4)12-17-8-6-5-7-9-17/h5-11,13-15H,12H2,1-4H3
InChIKeyWNJLHBYHYGUKML-UHFFFAOYSA-N
MW504.26 g/mol
LogP8.04
Rot. Bonds6

About 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene

1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene (PubChem CID 174428165) has the molecular formula C24H24Br2O2 and a molecular weight of 504.26 g/mol. Its IUPAC name is 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
PubChem CID174428165
Molecular FormulaC24H24Br2O2
Molecular Weight504.26 g/mol
Exact Mass502.01
IUPAC Name1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene
SMILESCOc1c(Cc2ccccc2)cc(Oc2c(Br)cc(C)cc2Br)cc1C(C)C
InChIInChI=1S/C24H24Br2O2/c1-15(2)20-14-19(28-24-21(25)10-16(3)11-22(24)26)13-18(23(20)27-4)12-17-8-6-5-7-9-17/h5-11,13-15H,12H2,1-4H3
InChIKeyWNJLHBYHYGUKML-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.26
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-2-methoxy-5-(4-methylphenoxy)-3-propan-2-ylbenzene
CID 174428153
[4-(3-benzyl-4-methoxy-5-propan-2-ylphenoxy)phenyl]methyl acetate
CID 174428167
1-benzyl-4-methyl-2-propan-2-ylbenzene
CID 59400391
1-benzyl-2-propan-2-ylbenzene
CID 13215617
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
3-benzyl-1-butan-2-yl-2,4-dimethoxy-5-propan-2-ylbenzene
CID 173340893
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
methyl (2S)-2-[[2-[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)phenyl]acetyl]amino]-3-methylbutanoate
CID 69385200
2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dibromoanilino]propanoic acid
CID 46850973
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene?
The IUPAC name of 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene (CID 174428165) is 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene.
What is the SMILES notation for 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene?
The canonical SMILES for 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene is COc1c(Cc2ccccc2)cc(Oc2c(Br)cc(C)cc2Br)cc1C(C)C.
What is the InChIKey of 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene?
The InChIKey is WNJLHBYHYGUKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2O2/c1-15(2)20-14-19(28-24-21(25)10-16(3)11-22(24)26)13-18(23(20)27-4)12-17-8-6-5-7-9-17/h5-11,13-15H,12H2,1-4H3.
What are the key properties of 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene?
1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene has a molecular weight of 504.26 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,6-dibromo-4-methylphenoxy)-2-methoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 174428165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).