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ZINC00936396,ST5199229, (E)-N-(5-chloro-2-methylphenyl)-3-(3,4-diethox

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摘 要:ZINC00936396,ST5199229, (E)-N-(5-chloro-2-methylphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide,Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)Cl)C)OCC,Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=C(C=CC(=C2)Cl)C)OCC,InChI: InChI=1/C20H22C
[Synonyms]
ZINC00936396
ST5199229

[Structure]
ZINC00936396,ST5199229, (E)-N-(5-chloro-2-methylphenyl)-3-(3,4-diethox

[ Properties Computed from Structure]
Molecular Weight359.84658 [g/mol]
Molecular FormulaC20H22ClNO3
XLogP4.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count2
Exact Mass359.128821
MonoIsotopic Mass359.128821
Topological Polar Surface Area47.6
Heavy Atom Count25
Formal Charge0
Complexity443
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-N-(5-chloro-2-methylphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
Canonical SMILES: CCOC1=C(C=C(C=C1)C=CC(=O)NC2=C(C=CC(=C2)Cl)C)OCC
Isomeric SMILES: CCOC1=C(C=C(C=C1)\C=C\C(=O)NC2=C(C=CC(=C2)Cl)C)OCC
InChI: InChI=1/C20H22ClNO3/c1-4-24-18-10-7-15(12-19(18)25-5-2)8-11-20(23)22-17-
13-16(21)9-6-14(17)3/h6-13H,4-5H2,1-3H3,(H,22,23)/b11-8+/f/h22H

 
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