4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid (402473-54-5)

The 4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid is an organic compound with the formula C₂₄H₂₁FN₂O₃. The systematic name of this chemical is 4-(4-cyano-2-{[2-(4-fluoronaphthalen-1-yl)propanoyl]amino}phenyl)butanoic acid. With the CAS registry number 402473-54-5, it is also named as ONO-AE3-208.

Physical properties about 4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid are: (1)ACD/LogP: 5.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 240; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 1004; (8)ACD/KOC (pH 7.4): 16; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 90.19 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 111.503 cm³; (15)Molar Volume: 310.723 cm³; (16)Polarizability: 44.203×10^-24cm³; (17)Surface Tension: 61.35 dyne/cm; (18)Density: 1.302 g/cm³; (19)Flash Point: 354.383 °C; (20)Enthalpy of Vaporization: 102.375 kJ/mol; (21)Boiling Point: 662.36 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1cc(C#N)ccc1CCCC(=O)O)C(c3c2ccccc2c(F)cc3)C
(2)InChI: InChI=1/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
(3)InChIKey: MTDIMKNAJUQTIO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)
(5)Std. InChIKey: MTDIMKNAJUQTIO-UHFFFAOYSA-N