2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene

C₁₅H₁₄Br₂O₂ — CID 107089149

About 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene

2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene (PubChem CID 107089149) has the molecular formula C₁₅H₁₄Br₂O₂ and a molecular weight of 386.08 g/mol. Its IUPAC name is 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene.

Molecular Properties

• Compound Name: 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
• PubChem CID: 107089149
• Molecular Formula: C₁₅H₁₄Br₂O₂
• Molecular Weight: 386.08 g/mol
• Exact Mass: 383.94
• IUPAC Name: 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene
• SMILES: COc1ccc(Oc2ccc(CBr)c(C)c2)c(Br)c1
• InChI: InChI=1S/C15H14Br2O2/c1-10-7-13(4-3-11(10)9-16)19-15-6-5-12(18-2)8-14(15)17/h3-8H,9H2,1-2H3
• InChIKey: RODPVJHHSSRLKO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.08
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene?

The IUPAC name of 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene (CID 107089149) is 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene.

What is the SMILES notation for 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene?

The canonical SMILES for 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene is COc1ccc(Oc2ccc(CBr)c(C)c2)c(Br)c1.

What is the InChIKey of 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene?

The InChIKey is RODPVJHHSSRLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O2/c1-10-7-13(4-3-11(10)9-16)19-15-6-5-12(18-2)8-14(15)17/h3-8H,9H2,1-2H3.

What are the key properties of 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene?

2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene has a molecular weight of 386.08 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-(bromomethyl)-3-methylphenoxy]-4-methoxybenzene is sourced from PubChem (CID 107089149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107089149 — identifiers, structure, computed properties (public domain)

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