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methyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]benzoate,Canonical

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摘 要: methyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]benzoate,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)OC)OCC,InChI: InChI=1/C21H23NO5/c1-4-26-18-12-10-15(14-19(18)27-5-2)11-13-20(23)22-17-,9-7-6-8-16(17)21(24)25-3/h6-14H,4-5H2,1-3H3
[Synonyms]

[Structure]
 methyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]benzoate,Canonical

[ Properties Computed from Structure]
Molecular Weight369.41102 [g/mol]
Molecular FormulaC21H23NO5
XLogP4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count3
Exact Mass369.157623
MonoIsotopic Mass369.157623
Topological Polar Surface Area73.9
Heavy Atom Count27
Formal Charge0
Complexity507
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: methyl 2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]benzoate
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)OC)OCC
InChI: InChI=1/C21H23NO5/c1-4-26-18-12-10-15(14-19(18)27-5-2)11-13-20(23)22-17-
9-7-6-8-16(17)21(24)25-3/h6-14H,4-5H2,1-3H3,(H,22,23)/f/h22H

 
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