(1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one

• ChemBase ID: 76765
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: O=C(/C=C/c1ccc(cc1)OC)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C19H18O3/c1-21-18-11-5-15(6-12-18)3-9-17(20)10-4-16-7-13-19(22-2)14-8-16/h3-14H,1-2H3
• InChIKey: IOZVKDXPBWBUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one; 1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
• IUPAC Traditional name: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one; 1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
• Synonyms: 1,5-Bis(4-methoxyphenyl)-1,4-pentadien-3-one; 1,5-Bis(p-methoxyphenyl)-1,4-pentadien-3-one; NSC 401196; NSC 677239; 1,5-Bis-(4-methoxyphenyl)-3-pentadienone; (1E,4E)-1,5-Bis(4-methoxyphenyl)penta-1,4-dien-3-one; Bis(4-methoxybenzylidene)acetone; 1,5-Bis(4-methoxyphenyl)penta-1,4-dien-3-one; Bis(p-anisylidene)acetone; Bis(4-methoxybenzylidene)acetone; 双(4-甲氧亚苄基)丙酮

Database IDs

• CAS Number: 37951-12-5; 2051-07-2
• MDL Number: MFCD00014901
• Beilstein Number: 1885379
• PubChem SID: 162041668
• PubChem CID: 715840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5098014
• LogD (pH = 7.4): 4.5098014
• Log P: 4.5098014
• Molar Refractivity: 89.9536 cm^3
• Polarizability: 33.917076 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 136-138°C

Safety Information

• Storage Warning: Irritant
• RTECS: RZ2476500
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98+%

REFERENCES

• Wattanasin, S. and Murphy, W.S.: Synthesis, 8, 647-650 (1980)