2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C12H10Br4O4 — CID 57190292

IUPAC2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESBrc1c(Br)c(OCC2CO2)c(Br)c(Br)c1OCC1CO1
InChIInChI=1S/C12H10Br4O4/c13-7-9(15)12(20-4-6-2-18-6)10(16)8(14)11(7)19-3-5-1-17-5/h5-6H,1-4H2
InChIKeyYFQKUHQEOPYDKR-UHFFFAOYSA-N
MW537.82 g/mol
LogP4.29
Rot. Bonds6

About 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 57190292) has the molecular formula C12H10Br4O4 and a molecular weight of 537.82 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID57190292
Molecular FormulaC12H10Br4O4
Molecular Weight537.82 g/mol
Exact Mass533.73
IUPAC Name2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESBrc1c(Br)c(OCC2CO2)c(Br)c(Br)c1OCC1CO1
InChIInChI=1S/C12H10Br4O4/c13-7-9(15)12(20-4-6-2-18-6)10(16)8(14)11(7)19-3-5-1-17-5/h5-6H,1-4H2
InChIKeyYFQKUHQEOPYDKR-UHFFFAOYSA-N
XLogP4.29
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,4,5,6-pentabromophenoxy)methyl]oxirane
CID 71364739
(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
CID 101432995
2,4,6-tris[[(2S)-oxiran-2-yl]methoxy]-1,3,5-triazine
CID 90471145
2-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
CID 101298514
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[bis[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenyl]methoxymethyl]oxirane
CID 146497126
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 160813458
2-[[2-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)-3-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134322112
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 57190292) is 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is Brc1c(Br)c(OCC2CO2)c(Br)c(Br)c1OCC1CO1.
What is the InChIKey of 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is YFQKUHQEOPYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br4O4/c13-7-9(15)12(20-4-6-2-18-6)10(16)8(14)11(7)19-3-5-1-17-5/h5-6H,1-4H2.
What are the key properties of 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 537.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 57190292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).