[(1E)-4-phenylbut-1-en-1-yl]benzene

• ChemBase ID: 2648
• Molecular Formular: C16H16
• Molecular Mass: 208.29824
• Monoisotopic Mass: 208.12520051
• SMILES: c1ccc(CC/C=C/c2ccccc2)cc1
• Canonical SMILES: c1ccc(cc1)CC/C=C/c1ccccc1
• InChI: InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
• InChIKey: NJJOGKAVAWZLAU-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-4-phenylbut-1-en-1-yl]benzene
• IUPAC Traditional name: [(1E)-4-phenylbut-1-en-1-yl]benzene
• Synonyms: [(1e)-4-Phenylbut-1-Enyl]Benzene

Database IDs

• PubChem SID: 46505313; 160966097
• PubChem CID: 5287453

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.119524
• LogD (pH = 7.4): 5.119524
• Log P: 5.119524
• Molar Refractivity: 70.7148 cm^3
• Polarizability: 27.205462 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.49
• LOG S: -5.83
• Solubility (Water): 3.09e-04 g/l

DETAILS

DrugBank - DB02939

Drug information: experimental