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CID 42301897

PubChem CID
42301897
Structure
CID 42301897_small.png
Molecular Formula
Status
Non-live
Molecular Weight
328.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42301897.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C17H15NO6/c1-23-16-10-12(5-9-17(19)20)4-8-15(16)24-11-13-2-6-14(7-3-13)18(21)22/h2-10H,11H2,1H3,(H,19,20)/p-1/b9-5-

2.1.3 InChIKey

GSOWZWOXUZXSEN-UITAMQMPSA-M

2.1.4 SMILES

COC1=C(C=CC(=C1)/C=C\C(=O)[O-])OCC2=CC=C(C=C2)[N+](=O)[O-]

2.2 Molecular Formula

C17H14NO6-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.30 g/mol
Property Name
XLogP3
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
328.08211217 g/mol
Property Name
Monoisotopic Mass
Property Value
328.08211217 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
447
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