1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene

C22H20 — CID 101248325

IUPAC1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene
SMILESCC/C=C/c1ccc(C#CC#Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H20/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h5,8,11-18H,3-4H2,1-2H3/b8-5+
InChIKeyVAOZZPXNIYRJRG-VMPITWQZSA-N
MW284.40 g/mol
LogP5.08
Rot. Bonds3

About 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene

1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene (PubChem CID 101248325) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene.

Molecular Properties

Compound Name1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene
PubChem CID101248325
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene
SMILESCC/C=C/c1ccc(C#CC#Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C22H20/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h5,8,11-18H,3-4H2,1-2H3/b8-5+
InChIKeyVAOZZPXNIYRJRG-VMPITWQZSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene?
The IUPAC name of 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene (CID 101248325) is 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene.
What is the SMILES notation for 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene?
The canonical SMILES for 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene is CC/C=C/c1ccc(C#CC#Cc2ccc(CC)cc2)cc1.
What is the InChIKey of 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene?
The InChIKey is VAOZZPXNIYRJRG-VMPITWQZSA-N. The full InChI is InChI=1S/C22H20/c1-3-5-8-20-15-17-22(18-16-20)10-7-6-9-21-13-11-19(4-2)12-14-21/h5,8,11-18H,3-4H2,1-2H3/b8-5+.
What are the key properties of 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene?
1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene has a molecular weight of 284.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-1-enyl]-4-[4-(4-ethylphenyl)buta-1,3-diynyl]benzene is sourced from PubChem (CID 101248325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).