4',5,7-TRIMETHOXYFLAVONE

The 4H-1-Benzopyran-4-one,5,7-dimethoxy-2-(4-methoxyphenyl)- with CAS registry number of 5631-70-9 is also known as 5,7,4'-Trimethylapigenin. The IUPAC name is 5,7-Dimethoxy-2-(4-methoxyphenyl)chromen-4-one. It belongs to product categories of Tri-substituted Flavones. In addition, the formula is C₁₈H₁₆O₅ and the molecular weight is 312.32.

Physical properties about 4H-1-Benzopyran-4-one,5,7-dimethoxy-2-(4-methoxyphenyl)- are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 285.7; (6)ACD/BCF (pH 7.4): 285.7; (7)ACD/KOC (pH 5.5): 1993.18; (8)ACD/KOC (pH 7.4): 1993.18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 84.24 cm³; (14)Molar Volume: 251.2 cm³; (15)Surface Tension: 45.2 dyne/cm; (16)Density: 1.242 g/cm³; (17)Flash Point: 225.5 °C; (18)Enthalpy of Vaporization: 77.64 kJ/mol; (19)Boiling Point: 506.5 °C at 760 mmHg; (20)Vapour Pressure: 2.21E-10 mmHg at 25 °C.

Preparation of 4H-1-Benzopyran-4-one,5,7-dimethoxy-2-(4-methoxyphenyl)-: it is prepared by reaction of 2-hydroxy-4,6,4'-trimethoxydibenzoylmethane. The reaction needs reagent conc. H₂SO₄ and solvent acetic acid. The yield is about 91%.

Uses of 4H-1-Benzopyran-4-one,5,7-dimethoxy-2-(4-methoxyphenyl)-: it is used to produce 5-hydroxy-7-methoxy-2-(4-methoxy-phenyl)-chromen-4-one. The reaction occurs with reagent BBr₃ and solvent CH₂Cl₂ at ambient temperature for 5 hours. The yield is about 85.4%.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)OC
2. InChI: InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3
3. InChIKey: ZXJJBDHPUHUUHD-UHFFFAOYSA-N