3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one

• ChemBase ID: 79770
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: O=C(c1ccccc1)/C=C/O/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/O/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C18H14O3/c19-17(15-7-3-1-4-8-15)11-13-21-14-12-18(20)16-9-5-2-6-10-16/h1-14H
• InChIKey: LWJKKDKGPYSADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-[(3-oxo-3-phenylprop-1-en-1-yl)oxy]-1-phenylprop-2-en-1-one
• Synonyms: 3-[(3-oxo-3-phenylprop-1-enyl)oxy]-1-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00204686
• PubChem SID: 162044533
• PubChem CID: 5708630

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.494653
• LogD (pH = 7.4): 3.494653
• Log P: 3.494653
• Molar Refractivity: 82.6623 cm^3
• Polarizability: 31.293333 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.816414
• H Acceptors: 3
• H Donor: 0