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N-(2-Cyano-4-oxo-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)benzamide (136450-11-8)

Identification
Name:N-(2-Cyano-4-oxo-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)benzamide
Synonyms:N-(2-cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide;
CAS:136450-11-8
Molecular Formula: C27H22N2O4
Molecular Weight: 438.47
Molecular Structure: (C27H22N2O4) N-(2-cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide;
Properties
Density:1.30
Specification:

The N-(2-Cyano-4-oxo-4H-1-benzopyran-8-yl)-4-(4-phenylbutoxy)benzamide with the CAS number 136450-11-8 is also called N-(2-cyano-4-oxo-4H-chromen-8-yl)-4-(4-phenylbutoxy)benzamide. Its molecular formula is C27H22N2O4. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 4.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 1879; (6)ACD/BCF (pH 7.4): 1879; (7)ACD/KOC (pH 5.5): 7674; (8)ACD/KOC (pH 7.4): 7674; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 88.42 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 122.782 cm3; (15)Molar Volume: 336.19 cm3; (16)Polarizability: 48.675×10-24cm3; (17)Surface Tension: 63.653 dyne/cm; (18)Enthalpy of Vaporization: 86.009 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c2ccc(OCCCCc1ccccc1)cc2)Nc4cccc3c4OC(/C#N)=C\C3=O
(2)InChI: InChI=1/C27H22N2O4/c28-18-22-17-25(30)23-10-6-11-24(26(23)33-22)29-27(31)20-12-14-21(15-13-20)32-16-5-4-9-19-7-2-1-3-8-19/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,29,31)
(3)InChIKey: ANMRPVKNZDBSIX-UHFFFAOYAE

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