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N-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide,Canonical SMI

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摘 要: N-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide,Canonical SMILES: COC1=CC(=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)Br)OC,InChI: InChI=1/C17H16BrNO3/c1-21-15-9-3-12(16(11-15)22-2)4-10-17(20)19-14-7-5-,13(18)6-8-14/h3-11H,1-2H3,(H,19,20)/f/h19H,Molecular
[Synonyms]

[Structure]
 N-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide,Canonical SMI

[ Properties Computed from Structure]
Molecular Weight362.21784 [g/mol]
Molecular FormulaC17H16BrNO3
XLogP3.9
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count2
Exact Mass361.031356
MonoIsotopic Mass361.031356
Topological Polar Surface Area47.6
Heavy Atom Count22
Formal Charge0
Complexity380
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: N-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
Canonical SMILES: COC1=CC(=C(C=C1)C=CC(=O)NC2=CC=C(C=C2)Br)OC
InChI: InChI=1/C17H16BrNO3/c1-21-15-9-3-12(16(11-15)22-2)4-10-17(20)19-14-7-5-
13(18)6-8-14/h3-11H,1-2H3,(H,19,20)/f/h19H

 
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