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

C18H17BrO — CID 166977639

IUPAC4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene
SMILESC=CCC(Oc1ccc(Br)cc1C=C)c1ccccc1
InChIInChI=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
InChIKeyIDBDHXBQUZXDFU-UHFFFAOYSA-N
MW329.24 g/mol
LogP5.79
Rot. Bonds6

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 Name4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene
PubChem CID166977639
Molecular FormulaC18H17BrO
Molecular Weight329.24 g/mol
Exact Mass328.05
IUPAC Name4-bromo-2-ethenyl-1-(1-phenylbut-3-enoxy)benzene
SMILESC=CCC(Oc1ccc(Br)cc1C=C)c1ccccc1
InChIInChI=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
InChIKeyIDBDHXBQUZXDFU-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.24
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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).