2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ylester (63644-62-2)

The Coniferyl ferulate with the CAS number 63644-62-2 is also called 2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-ylester. The IUPAC name is [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl](E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate. Its molecular formula is C₂₀H₂₀O₆. This chemical is found in the rhizome of Cnidium officinale Makino.

The properties of the Coniferyl ferulate are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.69; (6)ACD/BCF (pH 7.4): 75.13; (7)ACD/KOC (pH 5.5): 770.24; (8)ACD/KOC (pH 7.4): 764.56; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 101.13 cm³; (15)Molar Volume: 280.6 cm³; (16)Polarizability: 40.09×10^-24cm³; (17)Surface Tension: 52.7 dyne/cm; (18)Enthalpy of Vaporization: 88.74 kJ/mol; (19)Vapour Pressure: 1.29×10^-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C/c1cc(OC)c(O)cc1)\C=C\c2ccc(O)c(OC)c2
(2)InChI: InChI=1/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
(3)InChIKey: PGLIMMMHQDNVRS-YZQQHVNFBE