2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene

C16H25BrO4 — CID 68587407

IUPAC2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1ccc(COC(C)(C)OC)c(Br)c1
InChIInChI=1S/C16H25BrO4/c1-15(2,18-5)20-10-12-7-8-13(14(17)9-12)11-21-16(3,4)19-6/h7-9H,10-11H2,1-6H3
InChIKeyADMROQLCWSBLFB-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.25
Rot. Bonds8

About 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene

2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene (PubChem CID 68587407) has the molecular formula C16H25BrO4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene
PubChem CID68587407
Molecular FormulaC16H25BrO4
Molecular Weight361.28 g/mol
Exact Mass360.09
IUPAC Name2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1ccc(COC(C)(C)OC)c(Br)c1
InChIInChI=1S/C16H25BrO4/c1-15(2,18-5)20-10-12-7-8-13(14(17)9-12)11-21-16(3,4)19-6/h7-9H,10-11H2,1-6H3
InChIKeyADMROQLCWSBLFB-UHFFFAOYSA-N
XLogP4.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
1-Bromo-4-(diethoxymethyl)benzene
CID 688340
1-Bromo-3-(diethoxymethyl)benzene
CID 2733543
1-Bromo-3-((propan-2-yloxy)methyl)benzene
CID 57573841
p-Diacetylbenzene diethyl ketal
CID 142673
3'-Bromoacetophenone diethyl ketal
CID 73995132
1-Bromo-3-(1,1-dimethoxyethyl)benzene
CID 3825390
2-(3-Bromophenyl)-1,3-dioxane
CID 10105815
2-Bromo-1-(diethoxymethyl)-4-fluorobenzene
CID 18357605
2,4-Dibromo-1-((1-methoxy-1-methylethoxy)methyl)benzene
CID 58555131

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene?
The IUPAC name of 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene (CID 68587407) is 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene.
What is the SMILES notation for 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene?
The canonical SMILES for 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene is COC(C)(C)OCc1ccc(COC(C)(C)OC)c(Br)c1.
What is the InChIKey of 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene?
The InChIKey is ADMROQLCWSBLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO4/c1-15(2,18-5)20-10-12-7-8-13(14(17)9-12)11-21-16(3,4)19-6/h7-9H,10-11H2,1-6H3.
What are the key properties of 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene?
2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene has a molecular weight of 361.28 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-bis(2-methoxypropan-2-yloxymethyl)benzene is sourced from PubChem (CID 68587407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).