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2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester

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Name

2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester

EINECS N/A
CAS No. 848133-74-4 Density 1.243 g/cm3
PSA 100.45000 LogP 2.57218
Solubility N/A Melting Point N/A
Formula C16H19N3O4 Boiling Point 496.1 °C at 760 mmHg
Molecular Weight 317.345 Flash Point 253.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 848133-74-4 (2-PROPENOIC ACID, 3-[[4-(ACETYLAMINO)-3-ETHOXYPHENYL]AMINO]-2-CYANO-, ETHYL ESTER) Hazard Symbols N/A
Synonyms

3-(4-Acetamido-3-ethoxyanilino)-2-cyanopropenoicacid ethyl ester;Ethoxyphenyl]amino]-2-cyano-,ethyl ester;

Article Data 5

2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester Specification

The systematic name of 2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester is ethyl (2E)-3-{[4-(acetylamino)-3-ethoxyphenyl]amino}-2-cyanoprop-2-enoate. With the CAS registry number 848133-74-4, it is also named as 3-(4-Acetamido-3-ethoxyanilino)-2-cyanopropenoicacid ethyl ester. In addition, its molecular formula is C16H19N3O4 and its molecular weight is 317.34.

The other characteristics of 2-Propenoic acid,3-[[4-(acetylamino)-3-ethoxyphenyl]amino]-2-cyano-, ethyl ester can be summarized as: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 1.4; (6)ACD/BCF (pH 7.4): 1.4; (7)ACD/KOC (pH 5.5): 44.36; (8)ACD/KOC (pH 7.4): 44.38; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 82.87 Å2; (13)Index of Refraction: 1.59; (14)Molar Refractivity: 86.19 cm3; (15)Molar Volume: 255.2 cm3; (16)Polarizability: 34.17×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 253.8 °C; (20)Enthalpy of Vaporization: 76.38 kJ/mol; (21)Boiling Point: 496.1 °C at 760 mmHg; (22)Vapour Pressure: 5.56E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: N#C/C(C(=O)OCC)=C\Nc1cc(OCC)c(cc1)NC(=O)C
(2)InChI: InChI=1/C16H19N3O4/c1-4-22-15-8-13(6-7-14(15)19-11(3)20)18-10-12(9-17)16(21)23-5-2/h6-8,10,18H,4-5H2,1-3H3,(H,19,20)/b12-10+
(3)InChIKey: STFJATKWKPLWME-ZRDIBKRKBN
(4)Std. InChI: InChI=1S/C16H19N3O4/c1-4-22-15-8-13(6-7-14(15)19-11(3)20)18-10-12(9-17)16(21)23-5-2/h6-8,10,18H,4-5H2,1-3H3,(H,19,20)/b12-10+
(5)Std. InChIKey: STFJATKWKPLWME-ZRDIBKRKSA-N

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