1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone

C₁₅H₁₂Br₂O₃ — CID 104707843

About 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone

1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone (PubChem CID 104707843) has the molecular formula C₁₅H₁₂Br₂O₃ and a molecular weight of 400.07 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone
• PubChem CID: 104707843
• Molecular Formula: C₁₅H₁₂Br₂O₃
• Molecular Weight: 400.07 g/mol
• Exact Mass: 397.92
• IUPAC Name: 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone
• SMILES: COc1ccc(Oc2ccc(Br)cc2C(C)=O)c(Br)c1
• InChI: InChI=1S/C15H12Br2O3/c1-9(18)12-7-10(16)3-5-14(12)20-15-6-4-11(19-2)8-13(15)17/h3-8H,1-2H3
• InChIKey: BOIQWCWLBWEUQE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone?

The IUPAC name of 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone (CID 104707843) is 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone.

What is the SMILES notation for 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone?

The canonical SMILES for 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone is COc1ccc(Oc2ccc(Br)cc2C(C)=O)c(Br)c1.

What is the InChIKey of 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone?

The InChIKey is BOIQWCWLBWEUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2O3/c1-9(18)12-7-10(16)3-5-14(12)20-15-6-4-11(19-2)8-13(15)17/h3-8H,1-2H3.

What are the key properties of 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone?

1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone has a molecular weight of 400.07 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-2-(2-bromo-4-methoxyphenoxy)phenyl]ethanone is sourced from PubChem (CID 104707843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104707843 — identifiers, structure, computed properties (public domain)

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