1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene

C22H27Br — CID 10523239

IUPAC1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
SMILESCCCCCCCCc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27Br/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(23)18-16-21/h9-18H,2-8H2,1H3/b14-13+
InChIKeyOFLFBQKTPUULND-BUHFOSPRSA-N
MW371.36 g/mol
LogP7.52
Rot. Bonds9

About 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene

1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene (PubChem CID 10523239) has the molecular formula C22H27Br and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
PubChem CID10523239
Molecular FormulaC22H27Br
Molecular Weight371.36 g/mol
Exact Mass370.13
IUPAC Name1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
SMILESCCCCCCCCc1ccc(/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H27Br/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(23)18-16-21/h9-18H,2-8H2,1H3/b14-13+
InChIKeyOFLFBQKTPUULND-BUHFOSPRSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene?
The IUPAC name of 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene (CID 10523239) is 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene.
What is the SMILES notation for 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene?
The canonical SMILES for 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene is CCCCCCCCc1ccc(/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene?
The InChIKey is OFLFBQKTPUULND-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H27Br/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-17-22(23)18-16-21/h9-18H,2-8H2,1H3/b14-13+.
What are the key properties of 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene?
1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene has a molecular weight of 371.36 g/mol, XLogP of 7.52, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-(4-octylphenyl)ethenyl]benzene is sourced from PubChem (CID 10523239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).