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CID 42205977

PubChem CID
42205977
Structure
CID 42205977_small.png
Molecular Formula
Status
Non-live
Molecular Weight
327.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42205977.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-[3-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enoate

2.1.2 InChI

InChI=1S/C19H20O5/c1-14-6-9-16(10-7-14)23-12-13-24-19-15(8-11-18(20)21)4-3-5-17(19)22-2/h3-11H,12-13H2,1-2H3,(H,20,21)/p-1/b11-8-

2.1.3 InChIKey

KEGSZDBZNVEKLD-FLIBITNWSA-M

2.1.4 SMILES

CC1=CC=C(C=C1)OCCOC2=C(C=CC=C2OC)/C=C\C(=O)[O-]

2.2 Molecular Formula

C19H19O5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
327.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
327.12324870 g/mol
Property Name
Monoisotopic Mass
Property Value
327.12324870 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.8 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
395
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