2,5-diethyl-3,4-diphenylcyclopenta-2,4-dien-1-one

• ChemBase ID: 301845
• Molecular Formular: C21H20O
• Molecular Mass: 288.3829
• Monoisotopic Mass: 288.15141526
• SMILES: CCC1=C(C(=C(C1=O)CC)c1ccccc1)c1ccccc1
• Canonical SMILES: CCC1=C(c2ccccc2)C(=C(C1=O)CC)c1ccccc1
• InChI: InChI=1S/C21H20O/c1-3-17-19(15-11-7-5-8-12-15)20(18(4-2)21(17)22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
• InChIKey: MTZCOHPDBKHNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
• IUPAC Traditional name: 2,5-diethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
• Synonyms: 2,5-Diethyl-3,4-diphenylcyclopentadienone; 2,5-二乙基-3,4-二苯基环戊烯二酮

Database IDs

• CAS Number: 51932-77-5
• EC Number: 257-523-4
• MDL Number: MFCD00013748
• Beilstein Number: 2335095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.751308
• LogD (pH = 7.4): 5.751308
• Log P: 5.751308
• Molar Refractivity: 92.5032 cm^3
• Polarizability: 35.599533 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%

REFERENCES

• Reactive diene which exists as a monomer at room temperature. For use as a trapping agent, see: J. Chem. Soc., Chem. Commun., 818 (1972).