2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane

C15H18Br2O3 — CID 59869460

IUPAC2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane
SMILESBrc1cc(Br)c(OCCCCC2CO2)c(CC2CO2)c1
InChIInChI=1S/C15H18Br2O3/c16-11-5-10(6-13-9-20-13)15(14(17)7-11)18-4-2-1-3-12-8-19-12/h5,7,12-13H,1-4,6,8-9H2
InChIKeyLMILBZVKHKMOAZ-UHFFFAOYSA-N
MW406.11 g/mol
LogP4.10
Rot. Bonds8

About 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane

2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane (PubChem CID 59869460) has the molecular formula C15H18Br2O3 and a molecular weight of 406.11 g/mol. Its IUPAC name is 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane
PubChem CID59869460
Molecular FormulaC15H18Br2O3
Molecular Weight406.11 g/mol
Exact Mass403.96
IUPAC Name2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane
SMILESBrc1cc(Br)c(OCCCCC2CO2)c(CC2CO2)c1
InChIInChI=1S/C15H18Br2O3/c16-11-5-10(6-13-9-20-13)15(14(17)7-11)18-4-2-1-3-12-8-19-12/h5,7,12-13H,1-4,6,8-9H2
InChIKeyLMILBZVKHKMOAZ-UHFFFAOYSA-N
XLogP4.10
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane?
The IUPAC name of 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane (CID 59869460) is 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane is Brc1cc(Br)c(OCCCCC2CO2)c(CC2CO2)c1.
What is the InChIKey of 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane?
The InChIKey is LMILBZVKHKMOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O3/c16-11-5-10(6-13-9-20-13)15(14(17)7-11)18-4-2-1-3-12-8-19-12/h5,7,12-13H,1-4,6,8-9H2.
What are the key properties of 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane?
2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane has a molecular weight of 406.11 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-2-[4-(oxiran-2-yl)butoxy]phenyl]methyl]oxirane is sourced from PubChem (CID 59869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).