1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene

C16H24Br2O4 — CID 140930588

IUPAC1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1Br
InChIInChI=1S/C16H24Br2O4/c1-15(2,19-5)21-9-11-7-14(18)12(8-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3
InChIKeyDYNAIJLDCCVIFG-UHFFFAOYSA-N
MW440.17 g/mol
LogP5.01
Rot. Bonds8

About 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene

1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene (PubChem CID 140930588) has the molecular formula C16H24Br2O4 and a molecular weight of 440.17 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
PubChem CID140930588
Molecular FormulaC16H24Br2O4
Molecular Weight440.17 g/mol
Exact Mass438.00
IUPAC Name1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene
SMILESCOC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1Br
InChIInChI=1S/C16H24Br2O4/c1-15(2,19-5)21-9-11-7-14(18)12(8-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3
InChIKeyDYNAIJLDCCVIFG-UHFFFAOYSA-N
XLogP5.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.17
LogP ≤ 55.01
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The IUPAC name of 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene (CID 140930588) is 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene is COC(C)(C)OCc1cc(Br)c(COC(C)(C)OC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
The InChIKey is DYNAIJLDCCVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O4/c1-15(2,19-5)21-9-11-7-14(18)12(8-13(11)17)10-22-16(3,4)20-6/h7-8H,9-10H2,1-6H3.
What are the key properties of 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene?
1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene has a molecular weight of 440.17 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis(2-methoxypropan-2-yloxymethyl)benzene is sourced from PubChem (CID 140930588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).