1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene

C24H40Br2O2 — CID 102588788

IUPAC1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene
SMILESCCCCCCC(OCC)c1cc(Br)c(C(CCCCCC)OCC)cc1Br
InChIInChI=1S/C24H40Br2O2/c1-5-9-11-13-15-23(27-7-3)19-17-22(26)20(18-21(19)25)24(28-8-4)16-14-12-10-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyLUHZRYPHANVGLA-UHFFFAOYSA-N
MW520.39 g/mol
LogP9.31
Rot. Bonds16

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

1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene (PubChem CID 102588788) has the molecular formula C24H40Br2O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene
PubChem CID102588788
Molecular FormulaC24H40Br2O2
Molecular Weight520.39 g/mol
Exact Mass518.14
IUPAC Name1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene
SMILESCCCCCCC(OCC)c1cc(Br)c(C(CCCCCC)OCC)cc1Br
InChIInChI=1S/C24H40Br2O2/c1-5-9-11-13-15-23(27-7-3)19-17-22(26)20(18-21(19)25)24(28-8-4)16-14-12-10-6-2/h17-18,23-24H,5-16H2,1-4H3
InChIKeyLUHZRYPHANVGLA-UHFFFAOYSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.39
LogP ≤ 59.31
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene?
The IUPAC name of 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene (CID 102588788) is 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene is CCCCCCC(OCC)c1cc(Br)c(C(CCCCCC)OCC)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene?
The InChIKey is LUHZRYPHANVGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40Br2O2/c1-5-9-11-13-15-23(27-7-3)19-17-22(26)20(18-21(19)25)24(28-8-4)16-14-12-10-6-2/h17-18,23-24H,5-16H2,1-4H3.
What are the key properties of 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene?
1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene has a molecular weight of 520.39 g/mol, XLogP of 9.31, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis(1-ethoxyheptyl)benzene is sourced from PubChem (CID 102588788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).