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(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

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(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone

EINECS 444-800-1
CAS No. 141645-23-0 Density 1.109 g/cm3
PSA 88.50000 LogP 8.10890
Solubility N/A Melting Point N/A
Formula C30H40N2O5 Boiling Point 638.148 °C at 760 mmHg
Molecular Weight 508.658 Flash Point 339.74 °C
Transport Information N/A Appearance Off-white crystalline
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 141645-23-0 ((2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone) Hazard Symbols N/A
Synonyms

2-Butyl-5-nitrobenzofuran-3-yl)(4-methoxyphenyl)methanone

Article Data 16

(2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone Specification

The Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]- is an organic compound with the formula C30H40N2O5. The systematic name of this chemical is (2-butyl-5-nitro-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone. With the CAS registry number 141645-23-0, it is also named as (2-Butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]methanone.

Physical properties about Methanone, (2-butyl-5-nitro-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]- are: (1)ACD/LogP: 8.73; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 1780; (6)ACD/BCF (pH 7.4): 19559; (7)ACD/KOC (pH 5.5): 1010; (8)ACD/KOC (pH 7.4): 11094; (9)#H bond acceptors: 7; (10)#Freely Rotating Bonds: 17; (11)Polar Surface Area: 88.5 Å2; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 148.277 cm3; (14)Molar Volume: 458.454 cm3; (15)Polarizability: 58.78×10-24cm3; (16)Surface Tension: 43.38 dyne/cm; (17)Density: 1.109 g/cm3; (18)Flash Point: 339.74 °C; (19)Enthalpy of Vaporization: 94.254 kJ/mol; (20)Boiling Point: 638.148 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c3cc1c(oc(c1C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)CCCC)cc3
(2)InChI: InChI=1/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
(3)InChIKey: YIYARJKYRBMMJG-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C30H40N2O5/c1-4-7-11-28-29(26-22-24(32(34)35)14-17-27(26)37-28)30(33)23-12-15-25(16-13-23)36-21-10-20-31(18-8-5-2)19-9-6-3/h12-17,22H,4-11,18-21H2,1-3H3
(5)Std. InChIKey: YIYARJKYRBMMJG-UHFFFAOYSA-N

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