(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane

C21H20Br4O4 — CID 89020634

IUPAC(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane
SMILESBrc1cc(Br)c(OCCCOc2c(Br)cc(Br)cc2C[C@H]2CO2)c(CC2CO2)c1
InChIInChI=1S/C21H20Br4O4/c22-14-4-12(6-16-10-28-16)20(18(24)8-14)26-2-1-3-27-21-13(7-17-11-29-17)5-15(23)9-19(21)25/h4-5,8-9,16-17H,1-3,6-7,10-11H2/t16-,17?/m0/s1
InChIKeyJRHSGVYNODJPFL-BHWOMJMDSA-N
MW656.00 g/mol
LogP6.47
Rot. Bonds10

About (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane

(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane (PubChem CID 89020634) has the molecular formula C21H20Br4O4 and a molecular weight of 656.00 g/mol. Its IUPAC name is (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane
PubChem CID89020634
Molecular FormulaC21H20Br4O4
Molecular Weight656.00 g/mol
Exact Mass651.81
IUPAC Name(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane
SMILESBrc1cc(Br)c(OCCCOc2c(Br)cc(Br)cc2C[C@H]2CO2)c(CC2CO2)c1
InChIInChI=1S/C21H20Br4O4/c22-14-4-12(6-16-10-28-16)20(18(24)8-14)26-2-1-3-27-21-13(7-17-11-29-17)5-15(23)9-19(21)25/h4-5,8-9,16-17H,1-3,6-7,10-11H2/t16-,17?/m0/s1
InChIKeyJRHSGVYNODJPFL-BHWOMJMDSA-N
XLogP6.47
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane?
The IUPAC name of (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane (CID 89020634) is (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane?
The canonical SMILES for (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane is Brc1cc(Br)c(OCCCOc2c(Br)cc(Br)cc2C[C@H]2CO2)c(CC2CO2)c1.
What is the InChIKey of (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane?
The InChIKey is JRHSGVYNODJPFL-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H20Br4O4/c22-14-4-12(6-16-10-28-16)20(18(24)8-14)26-2-1-3-27-21-13(7-17-11-29-17)5-15(23)9-19(21)25/h4-5,8-9,16-17H,1-3,6-7,10-11H2/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane?
(2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane has a molecular weight of 656.00 g/mol, XLogP of 6.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,5-dibromo-2-[3-[2,4-dibromo-6-(oxiran-2-ylmethyl)phenoxy]propoxy]phenyl]methyl]oxirane is sourced from PubChem (CID 89020634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).