5,7-DIMETHOXYISOFLAVONE

The 4H-1-Benzopyran-4-one,5,7-dimethoxy-3-phenyl-, with the CAS registry number of 26964-35-2, is also known as 5,7-Dimethoxy-3-phenyl-chromen-4-one. It belongs to the product category of Iso-Flavones. Its molecular formula is C₁₇H₁₄O₄ and molecular weight is 282.29. What's more, its systematic name is 5,7-Dimethoxy-3-phenyl-4H-chromen-4-one.

Physical properties about the 4H-1-Benzopyran-4-one,5,7-dimethoxy-3-phenyl- are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 184.51; (6)ACD/BCF (pH 7.4): 184.51; (7)ACD/KOC (pH 5.5): 1457.54 ; (8)ACD/KOC (pH 7.4): 1457.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 77.56 cm³; (15)Molar Volume: 227.2 cm³; (16)Surface Tension: 46.3 dyne/cm; (17)Density: 1.242 g/cm³; (18)Flash Point: 213.5 °C; (19)Enthalpy of Vaporization: 74.03 kJ/mol; (20)Boiling Point: 476.6 °C at 760 mmHg; (21)Vapour Pressure: 3.01E-09 mmHg at 25 °C.

Preparation: this chemical can be obtained by 5,7-Dimethoxy-4-oxo-3-phenyl-chroman-3-carboxylic acid allyl ester. The reaction needs reagent 1,2-Bis(diphenylphosphino)ethane and solvent Acetonitrile. The reaction time is 4 h. The yield is about 84 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O/C=C/1c2ccccc2)cc(OC)cc3OC
(2) InChI: InChI=1/C17H14O4/c1-19-12-8-14(20-2)16-15(9-12)21-10-13(17(16)18)11-6-4-3-5-7-11/h3-10H,1-2H3
(3) InChIKey: CDSSYLTXYXEANW-UHFFFAOYAZ