An official website of the United States government

CID 47251537

PubChem CID
47251537
Structure
CID 47251537_small.png
Molecular Formula
Status
Non-live
Molecular Weight
265.73 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47251537.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,4E)-N-(3-chloro-4-ethoxyphenyl)hexa-2,4-dienamide

2.1.2 InChI

InChI=1S/C14H16ClNO2/c1-3-5-6-7-14(17)16-11-8-9-13(18-4-2)12(15)10-11/h3,5-10H,4H2,1-2H3,(H,16,17)/b5-3+,7-6+

2.1.3 InChIKey

JYCKTKWOPMHWHB-TWTPFVCWSA-N

2.1.4 SMILES

CCOC1=C(C=C(C=C1)NC(=O)/C=C/C=C/C)Cl

2.2 Molecular Formula

C14H16ClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
265.73 g/mol
Property Name
XLogP3
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
265.0869564 g/mol
Property Name
Monoisotopic Mass
Property Value
265.0869564 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
315
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
2
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