2-Propenoic acid,3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester, (2E)- (115610-29-2)

The Cape, with the CAS registry number 115610-29-2, is also known as 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 2-phenylethyl ester, (E)- and Phenethyl caffeiate. This chemical's molecular formula is C₁₇H₁₆O₄ and molecular weight is 284.31. Its IUPAC name and systematic name are the same which is called Phenethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Physical properties about Cape are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.37; (5)ACD/BCF (pH 5.5): 218.39; (6)ACD/BCF (pH 7.4): 214.43; (7)ACD/KOC (pH 5.5): 1644.38; (8)ACD/KOC (pH 7.4): 1614.58; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.645; (14)Molar Refractivity: 81.43 cm³; (15)Molar Volume: 224.4 cm³; (16)Surface Tension: 56.9 dyne/cm; (17)Density: 1.266 g/cm³; (18)Flash Point: 185.1 °C; (19)Enthalpy of Vaporization: 79.59 kJ/mol; (20)Boiling Point: 498.6 °C at 760 mmHg; (21)Vapour Pressure: 1.45E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
(2)InChI: InChI=1/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
(3)InChIKey: SWUARLUWKZWEBQ-VQHVLOKHBT