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3-(3,4-diethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide,Canon

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摘 要: 3-(3,4-diethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C)OCC,InChI: InChI=1/C20H22N2O5/c1-4-26-18-10-7-15(12-19(18)27-5-2)8-11-20(23)21-17-,13-16(22(24)25)9-6-14(17)3/h6
[Synonyms]

[Structure]
 3-(3,4-diethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide,Canon

[ Properties Computed from Structure]
Molecular Weight370.39908 [g/mol]
Molecular FormulaC20H22N2O5
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count2
Exact Mass370.152872
MonoIsotopic Mass370.152872
Topological Polar Surface Area90.7
Heavy Atom Count27
Formal Charge0
Complexity519
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(3,4-diethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C)OCC
InChI: InChI=1/C20H22N2O5/c1-4-26-18-10-7-15(12-19(18)27-5-2)8-11-20(23)21-17-
13-16(22(24)25)9-6-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,23)/f/h21H

 
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