5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene

C20H24Br2O2 — CID 58759064

IUPAC5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
SMILESCc1cc(Br)cc(C)c1OCCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C20H24Br2O2/c1-13-9-17(21)10-14(2)19(13)23-7-5-6-8-24-20-15(3)11-18(22)12-16(20)4/h9-12H,5-8H2,1-4H3
InChIKeyATOMSZUVFFFOMN-UHFFFAOYSA-N
MW456.22 g/mol
LogP6.68
Rot. Bonds7

About 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene

5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene (PubChem CID 58759064) has the molecular formula C20H24Br2O2 and a molecular weight of 456.22 g/mol. Its IUPAC name is 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
PubChem CID58759064
Molecular FormulaC20H24Br2O2
Molecular Weight456.22 g/mol
Exact Mass454.01
IUPAC Name5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
SMILESCc1cc(Br)cc(C)c1OCCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C20H24Br2O2/c1-13-9-17(21)10-14(2)19(13)23-7-5-6-8-24-20-15(3)11-18(22)12-16(20)4/h9-12H,5-8H2,1-4H3
InChIKeyATOMSZUVFFFOMN-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.22
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2,6-dimethylphenoxy)propyl-dimethylazanium
CID 2182043
3-(4-bromo-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 27047233
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
(5-bromo-2-hexoxy-3-methylphenyl)methanamine
CID 112619692
3-(4-bromo-2,6-dimethylphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2934516
3-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]propan-1-ol
CID 112620944
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
5-bromo-2-(ethoxymethoxy)-1,3-dimethylbenzene
CID 67625955
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
2-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene?
The IUPAC name of 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene (CID 58759064) is 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene.
What is the SMILES notation for 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene?
The canonical SMILES for 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene is Cc1cc(Br)cc(C)c1OCCCCOc1c(C)cc(Br)cc1C.
What is the InChIKey of 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene?
The InChIKey is ATOMSZUVFFFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2O2/c1-13-9-17(21)10-14(2)19(13)23-7-5-6-8-24-20-15(3)11-18(22)12-16(20)4/h9-12H,5-8H2,1-4H3.
What are the key properties of 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene?
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene has a molecular weight of 456.22 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 58759064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).