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83249-56-3

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Basic Information
CAS No.: 83249-56-3
Name: Ethyl 2-(acetylamino)-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoate
Article Data: 5
Molecular Structure:
Molecular Structure of 83249-56-3 (Ethyl 2-(acetylamino)-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoate)
Formula: C20H21I2NO5
Molecular Weight: 609.199
Synonyms: 3,5-Diiodo-4-(p-methoxyphenoxy)-N-acetyl-L-phenylalanineethyl ester;NSC 97077;tyrosine, N-acetyl-3,5-diiodo-O-(4-methoxyphenyl)-, ethyl ester;Ethyl N-acetyl-3,5-diiodo-O-(4-methoxyphenyl)tyrosinate;
Density: 1.724g/cm3
Boiling Point: 608 °C at 760 mmHg
Flash Point: 321.5 °C
PSA: 73.86000
LogP: 4.69790
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Specification

The Ethyl 2-(acetylamino)-3-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]propanoate with the cas number 83249-56-3, is also called Ethyl N-acetyl-3,5-diiodo-O-(4-methoxyphenyl)tyrosinate.The properties of the chemical are: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 4.55; (5)ACD/BCF (pH 5.5): 1686.32; (6)ACD/BCF (pH 7.4): 1686.32; (7)ACD/KOC (pH 5.5): 7102.99; (8)ACD/KOC (pH 7.4): 7103; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 65.07 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 123.26 cm3; (15)Molar Volume: 353.3 cm3; (16)Polarizability: 48.86×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Enthalpy of Vaporization: 90.34 kJ/mol; (19)Vapour Pressure: 9.97×10-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)C(NC(=O)C)Cc2cc(I)c(Oc1ccc(OC)cc1)c(I)c2
(2)InChI: InChI=1/C20H21I2NO5/c1-4-27-20(25)18(23-12(2)24)11-13-9-16(21)19(17(22)10-13)28-15-7-5-14(26-3)6-8-15/h5-10,18H,4,11H2,1-3H3,(H,23,24)