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CID 15410704

PubChem CID
15410704
Structure
CID 15410704_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.3 g/mol
Dates
  • Create:
    2007-02-09

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 15410704.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-3-(3-ethoxy-4-methoxyphenyl)-3-phenylprop-2-enenitrile

2.1.2 InChI

InChI=1S/C18H17NO2/c1-3-21-18-13-15(9-10-17(18)20-2)16(11-12-19)14-7-5-4-6-8-14/h4-11,13H,3H2,1-2H3/b16-11-

2.1.3 InChIKey

XCYKZTIDYCPZDN-WJDWOHSUSA-N

2.1.4 SMILES

CCOC1=C(C=CC(=C1)/C(=C\C#N)/C2=CC=CC=C2)OC

2.2 Molecular Formula

C18H17NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.3 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
279.125928785 g/mol
Property Name
Monoisotopic Mass
Property Value
279.125928785 g/mol
Property Name
Topological Polar Surface Area
Property Value
42.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
389
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