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586400-06-8

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Basic Information
CAS No.: 586400-06-8
Name: N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine
Article Data: 3
Molecular Structure:
Molecular Structure of 586400-06-8 (N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine)
Formula: C26H26N2O4
Molecular Weight: 430.503
Synonyms: N,N'-BIS(4-ETHOXYCARBONYLPHENYL)-N-BENZYLFORMAMIDINE; Ethyl 4-(((benzyl(4-(ethoxycarbonyl)phenyl)amino)methylene)amino)benzoate; QC-4249;
Density: 1.11 g/cm3
Boiling Point: 581.8 °C at 760 mmHg
Flash Point: 305.7 °C
PSA: 68.20000
LogP: 5.40660
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  • N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylforMaMidine CAS No.586400-06-8

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    586400-06-8

    N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylforMaMidine CAS No.586400-06-8

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  • N, N'-bis (4- ethoxyphenyl) -N- benzylformamidine

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    N, N'-bis (4- ethoxyphenyl) -N- benzylformamidine

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Specification

The CAS register number of N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine is 586400-06-8. It also can be called as Benzoic acid,4-[[[[4-(ethoxycarbonyl)phenyl]imino]methyl](phenylmethyl)amino]-, ethyl ester(9CI) and the systematic name about this chemical is benzoic acid, 4-[[[[4-(ethoxycarbonyl)phenyl]imino]methyl](phenylmethyl)amino]-, ethyl ester.

Physical properties about N,N'-Bis(4-ethoxycarbonylphenyl)-N-benzylformamidine are: (1)ACD/LogP: 6.93; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.57; (4)ACD/LogD (pH 7.4): 6.93; (5)ACD/BCF (pH 5.5): 46931.24; (6)ACD/BCF (pH 7.4): 107720.91; (7)ACD/KOC (pH 5.5): 60363.92; (8)ACD/KOC (pH 7.4): 138552.83; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 68.2Å2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 125.85 cm3; (14)Molar Volume: 386.5 cm3; (15)Polarizability: 49.89x10-24cm3; (16)Surface Tension: 41.7 dyne/cm; (17)Enthalpy of Vaporization: 87 kJ/mol; (18)Boiling Point: 581.8 °C at 760 mmHg; (19)Vapour Pressure: 1.58E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1ccc(cc1)N=CN(Cc2ccccc2)c3ccc(cc3)C(=O)OCC
(2)InChI: InChI=1/C26H26N2O4/c1-3-31-25(29)21-10-14-23(15-11-21)27-19-28(18-20-8-6-5-7-9-20)24-16-12-22(13-17-24)26(30)32-4-2/h5-17,19H,3-4,18H2,1-2H3
(3)InChIKey: WHRPFDOAMQIPQF-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C26H26N2O4/c1-3-31-25(29)21-10-14-23(15-11-21)27-19-28(18-20-8-6-5-7-9-20)24-16-12-22(13-17-24)26(30)32-4-2/h5-17,19H,3-4,18H2,1-2H3
(5)Std. InChIKey: WHRPFDOAMQIPQF-UHFFFAOYSA-N