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CID 42305737

PubChem CID
42305737
Structure
CID 42305737_small.png
Molecular Formula
Status
Non-live
Molecular Weight
341.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42305737.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(3,4-diethoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoate

2.1.2 InChI

InChI=1S/C20H22O5/c1-4-24-18-11-6-14(13-19(18)25-5-2)12-17(20(21)22)15-7-9-16(23-3)10-8-15/h6-13H,4-5H2,1-3H3,(H,21,22)/p-1/b17-12+

2.1.3 InChIKey

DSNUOSQZWIYRGB-SFQUDFHCSA-M

2.1.4 SMILES

Isomeric SMILES
CCOC1=C(C=C(C=C1)/C=C(\C2=CC=C(C=C2)OC)/C(=O)[O-])OCC

2.2 Molecular Formula

C20H21O5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
341.4 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
341.13889877 g/mol
Property Name
Monoisotopic Mass
Property Value
341.13889877 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.8A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
434
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS