3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 83898
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: O=C(c1ccccc1)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2)ccc1OC
• InChI: InChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3
• InChIKey: LSHZPTCZLWATBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one; (2E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one; (2E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one; 3,4-DIMETHOXYCHALCONE; 2-(3,4-Dimethoxybenzylidene)acetophenone; 3,4-Dimethoxychalcone; 3,4-二甲氧基查耳酮

Database IDs

• CAS Number: 53744-28-8; 53744-27-7
• MDL Number: MFCD00041327
• Beilstein Number: 2620691
• PubChem SID: 162071014
• PubChem CID: 5354494

CALCULATED PROPERTIES

• Acid pKa: 16.94209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.574983
• LogD (pH = 7.4): 3.574983
• Log P: 3.574983
• Molar Refractivity: 79.8034 cm^3
• Polarizability: 30.37243 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05203050

MP Biomedicals Rare Chemical collection