1-(4-cyclopropylphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 84900
• Molecular Formular: C18H16O
• Molecular Mass: 248.31904
• Monoisotopic Mass: 248.12011513
• SMILES: O=C(c1ccc(cc1)C1CC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C18H16O/c19-18(13-6-14-4-2-1-3-5-14)17-11-9-16(10-12-17)15-7-8-15/h1-6,9-13,15H,7-8H2
• InChIKey: FXMOMWYQTBCQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopropylphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 1-(4-cyclopropylphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 1-(4-cyclopropylphenyl)-3-phenylprop-2-en-1-one

Database IDs

• MDL Number: MFCD00208357
• PubChem SID: 162072016
• PubChem CID: 5377173

CALCULATED PROPERTIES

• Acid pKa: 17.016994
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6716084
• LogD (pH = 7.4): 4.6716084
• Log P: 4.6716084
• Molar Refractivity: 79.2656 cm^3
• Polarizability: 30.11468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true