2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane

C20H20Br2O3 — CID 57198491

IUPAC2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane
SMILESBrc1ccc(C(CC2CO2)OC(CC2CO2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20Br2O3/c21-15-5-1-13(2-6-15)19(9-17-11-23-17)25-20(10-18-12-24-18)14-3-7-16(22)8-4-14/h1-8,17-20H,9-12H2
InChIKeyAGOIIMTZIPMSFO-UHFFFAOYSA-N
MW468.19 g/mol
LogP5.59
Rot. Bonds8

About 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane

2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane (PubChem CID 57198491) has the molecular formula C20H20Br2O3 and a molecular weight of 468.19 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane
PubChem CID57198491
Molecular FormulaC20H20Br2O3
Molecular Weight468.19 g/mol
Exact Mass465.98
IUPAC Name2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane
SMILESBrc1ccc(C(CC2CO2)OC(CC2CO2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20Br2O3/c21-15-5-1-13(2-6-15)19(9-17-11-23-17)25-20(10-18-12-24-18)14-3-7-16(22)8-4-14/h1-8,17-20H,9-12H2
InChIKeyAGOIIMTZIPMSFO-UHFFFAOYSA-N
XLogP5.59
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.19
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane?
The IUPAC name of 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane (CID 57198491) is 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane is Brc1ccc(C(CC2CO2)OC(CC2CO2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane?
The InChIKey is AGOIIMTZIPMSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2O3/c21-15-5-1-13(2-6-15)19(9-17-11-23-17)25-20(10-18-12-24-18)14-3-7-16(22)8-4-14/h1-8,17-20H,9-12H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane?
2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane has a molecular weight of 468.19 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-[1-(4-bromophenyl)-2-(oxiran-2-yl)ethoxy]ethyl]oxirane is sourced from PubChem (CID 57198491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).