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(Z)-2-(3,4-diethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid,Canon

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摘 要: (Z)-2-(3,4-diethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid,Canonical SMILES: CCOC1=C(C=C(C=C1)C(=CC2=CC=C(C=C2)OC)C(=O)O)OCC,Isomeric SMILES: CCOC1=C(C=C(C=C1)/C(=C/C2=CC=C(C=C2)OC)/C(=O)O)OCC,InChI: InChI=1/C20H22O5/c1-4-24-18-11-8-15(13-19(18
[Synonyms]

[Structure]
 (Z)-2-(3,4-diethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid,Canon

[ Properties Computed from Structure]
Molecular Weight342.38568 [g/mol]
Molecular FormulaC20H22O5
XLogP4.1
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count8
Exact Mass342.146724
MonoIsotopic Mass342.146724
Topological Polar Surface Area65
Heavy Atom Count25
Formal Charge0
Complexity439
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: (Z)-2-(3,4-diethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
Canonical SMILES: CCOC1=C(C=C(C=C1)C(=CC2=CC=C(C=C2)OC)C(=O)O)OCC
Isomeric SMILES: CCOC1=C(C=C(C=C1)/C(=C/C2=CC=C(C=C2)OC)/C(=O)O)OCC
InChI: InChI=1/C20H22O5/c1-4-24-18-11-8-15(13-19(18)25-5-2)17(20(21)22)12-14-6-
9-16(23-3)10-7-14/h6-13H,4-5H2,1-3H3,(H,21,22)/b17-12-/f/h21H

 
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