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176977-56-3

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Basic Information
CAS No.: 176977-56-3
Name: 4-[[6-METHOXY-2-(4-METHOXYPHENYL)-3-BENZOFURANYL]CARBONYL]BENZONITRILE
Molecular Structure:
Molecular Structure of 176977-56-3 (4-[[6-METHOXY-2-(4-METHOXYPHENYL)-3-BENZOFURANYL]CARBONYL]BENZONITRILE)
Formula: C24H17NO4
Molecular Weight: 383.403
Synonyms: [6-Methoxy-2-(4-methoxyphenyl)benzo[b]furan-3-yl](4-cyanophenyl)methanone;
Density: 1.314 g/cm3
Boiling Point: 617.234 °C at 760 mmHg
Flash Point: 327.092 °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 72.46000
LogP: 5.21968
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Specification

The Benzonitrile,4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]carbonyl]-, with the CAS registry number 176977-56-3, is also known as LY 320135. This chemical's molecular formula is C24H17NO4 and molecular weight is 383.40. What's more, its systematic name is called 4-{[6-Methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]carbonyl}benzonitrile. This chemical is a drug used in scientific research which acts as a selective antagonist of the cannabinoid receptor CB1.

Physical properties about Benzonitrile,4-[[6-methoxy-2-(4-methoxyphenyl)-3-benzofuranyl]carbonyl]- are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 416.75; (6)ACD/BCF (pH 7.4): 416.75; (7)ACD/KOC (pH 5.5): 2611.64; (8)ACD/KOC (pH 7.4): 2611.64; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.46 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 108.25 cm3; (15)Molar Volume: 291.75 cm3; (16)Surface Tension: 62.32 dyne/cm; (17)Density: 1.314 g/cm3; (18)Flash Point: 327.092 °C; (19)Enthalpy of Vaporization: 91.534 kJ/mol; (20)Boiling Point: 617.234 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1)C(=O)c2c4ccc(OC)cc4oc2c3ccc(OC)cc3
(2) InChI: InChI=1S/C24H17NO4/c1-27-18-9-7-17(8-10-18)24-22(20-12-11-19(28-2)13-21(20)29-24)23(26)16-5-3-15(14-25)4-6-16/h3-13H,1-2H3
(3) InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N