(2E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 85276
• Molecular Formular: C17H16O3
• Molecular Mass: 268.30714
• Monoisotopic Mass: 268.10994437
• SMILES: O=C(c1ccc(cc1)OC)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3
• InChIKey: HDXVSZWKIHQDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one; 1,3-bis(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1,3-bis(4-methoxyphenyl)prop-2-en-1-one; 1,3-bis(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 4'-Methoxy-2-(4-methoxybenzylidene)acetophenone; 4,4'-Dimethoxybenzylideneacetophenone; 4,4'-Dimethoxychalcone; 1,3-bis(4-methoxyphenyl)prop-2-en-1-one; 4,4'-二甲氧基查耳酮

Database IDs

• CAS Number: 2373-89-9
• MDL Number: MFCD00025815
• Beilstein Number: 1622293
• PubChem SID: 162072392
• PubChem CID: 5377817

CALCULATED PROPERTIES

• Acid pKa: 17.261032
• 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: 30.369942 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%