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CID 25717635

PubChem CID
25717635
Structure
CID 25717635_small.png
Molecular Formula
Status
Non-live
Molecular Weight
445.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25717635.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[(E)-3-[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]prop-2-enoyl]phenoxy]acetate

2.1.2 InChI

InChI=1S/C26H22O7/c1-31-26(30)21-8-6-18(7-9-21)16-33-24-5-3-2-4-20(24)12-15-23(27)19-10-13-22(14-11-19)32-17-25(28)29/h2-15H,16-17H2,1H3,(H,28,29)/p-1/b15-12+

2.1.3 InChIKey

ILGKLUQMYOATNU-NTCAYCPXSA-M

2.1.4 SMILES

COC(=O)C1=CC=C(C=C1)COC2=CC=CC=C2/C=C/C(=O)C3=CC=C(C=C3)OCC(=O)[O-]

2.2 Molecular Formula

C26H21O7-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
445.12872800 g/mol
Property Name
Monoisotopic Mass
Property Value
445.12872800 g/mol
Property Name
Topological Polar Surface Area
Property Value
102 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
667
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