1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol

C39H36Br8O9 — CID 22603481

About 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol

1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 22603481) has the molecular formula C39H36Br8O9 and a molecular weight of 1287.94 g/mol. Its IUPAC name is 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 22603481
• Molecular Formula: C39H36Br8O9
• Molecular Weight: 1287.94 g/mol
• Exact Mass: 1279.58
• IUPAC Name: 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CC(C)(Oc1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC(O)COc2c(Br)cc(C(C)(C)Oc3cc(Br)c(OCC4CO4)c(Br)c3)cc2Br)c(Br)c1
• InChI: InChI=1S/C39H36Br8O9/c1-38(2,55-22-9-30(44)36(31(45)10-22)53-17-24-15-49-24)19-5-26(40)34(27(41)6-19)51-13-21(48)14-52-35-28(42)7-20(8-29(35)43)39(3,4)56-23-11-32(46)37(33(47)12-23)54-18-25-16-50-25/h5-12,21,24-25,48H,13-18H2,1-4H3
• InChIKey: RQKBRDGTNTZHBM-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1287.94
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol (CID 22603481) is 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol is CC(C)(Oc1cc(Br)c(OCC2CO2)c(Br)c1)c1cc(Br)c(OCC(O)COc2c(Br)cc(C(C)(C)Oc3cc(Br)c(OCC4CO4)c(Br)c3)cc2Br)c(Br)c1.

What is the InChIKey of 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is RQKBRDGTNTZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36Br8O9/c1-38(2,55-22-9-30(44)36(31(45)10-22)53-17-24-15-49-24)19-5-26(40)34(27(41)6-19)51-13-21(48)14-52-35-28(42)7-20(8-29(35)43)39(3,4)56-23-11-32(46)37(33(47)12-23)54-18-25-16-50-25/h5-12,21,24-25,48H,13-18H2,1-4H3.

What are the key properties of 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol?

1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 1287.94 g/mol, XLogP of 12.79, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 22603481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).