4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene

C₁₈H₁₇BrO — CID 166977639

About 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene

4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene (PubChem CID 166977639) has the molecular formula C₁₈H₁₇BrO and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene.

Molecular Properties

• Compound Name: 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene
• PubChem CID: 166977639
• Molecular Formula: C₁₈H₁₇BrO
• Molecular Weight: 329.24 g/mol
• Exact Mass: 328.05
• IUPAC Name: 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene
• SMILES: C=CCC(Oc1ccc(Br)cc1C=C)c1ccccc1
• InChI: InChI=1S/C18H17BrO/c1-3-8-17(15-9-6-5-7-10-15)20-18-12-11-16(19)13-14(18)4-2/h3-7,9-13,17H,1-2,8H2
• InChIKey: IDBDHXBQUZXDFU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	329.24
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene?

The IUPAC name of 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene (CID 166977639) is 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene.

What is the SMILES notation for 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene?

The canonical SMILES for 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene is C=CCC(Oc1ccc(Br)cc1C=C)c1ccccc1.

What is the InChIKey of 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene?

The InChIKey is IDBDHXBQUZXDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO/c1-3-8-17(15-9-6-5-7-10-15)20-18-12-11-16(19)13-14(18)4-2/h3-7,9-13,17H,1-2,8H2.

What are the key properties of 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene?

4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene has a molecular weight of 329.24 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene is sourced from PubChem (CID 166977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166977639 — identifiers, structure, computed properties (public domain)

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