3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 84852
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O=C(c1ccccc1)/C=C/c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3
• InChIKey: ZWTRSTWJBWJEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(2-Methoxyphenyl)-1-phenylprop-2-en-1-one; 2-Methoxychalcone

Database IDs

• CAS Number: 5416-70-6
• MDL Number: MFCD00048035
• PubChem SID: 162071968
• PubChem CID: 5383464

CALCULATED PROPERTIES

• Acid pKa: 16.373678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.732654
• LogD (pH = 7.4): 3.732654
• Log P: 3.732654
• Molar Refractivity: 73.3402 cm^3
• Polarizability: 27.877851 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C

Safety Information

• Storage Warning: Irritant