4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(4-methoxyphenyl)- (491-80-5)

The 4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(4-methoxyphenyl)-, with the CAS registry number  491-80-5, has the product categories including Iso-Flavones; Inhibitors. As to its usage, it is usually used as the isoflavone with anticancer proliferation, differentiation and chemopreventitive properties, and it could also be used to inhibit metabolic activation of benzo[a]pyrene. When you deal with this chemical, you should avoid contacting with skin and eyes, and then remember not to breathe dust.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.08; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 124.24; (6)ACD/BCF (pH 7.4): 8.48; (7)ACD/KOC (pH 5.5): 1054.8; (8)ACD/KOC (pH 7.4): 71.96; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.99; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 74.64 cm³; (15)Molar Volume: 200.1 cm³; (16)Polarizability: 29.59 ×10^-24 cm³; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.42 g/cm³; (19)Flash Point: 198.2 °C; (20)Enthalpy of Vaporization: 82.1 kJ/mol; (21)Boiling Point: 518.6 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-11 mmHg at 25°C; (23)Exact Mass: 284.068473; (24)MonoIsotopic Mass: 284.068473; (25)Topological Polar Surface Area: 76; (26)Heavy Atom Count: 21; (27)Complexity: 424.

In addition, you could convert the following datas into the molecular structure:
(1)IUPAC Name: 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
(2)Canonical SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O
(3)InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
(4)InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N