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CID 47311787

PubChem CID
47311787
Structure
CID 47311787_small.png
Molecular Formula
Status
Non-live
Molecular Weight
279.76 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47311787.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H18ClNO2/c1-3-5-6-7-15(18)17-12-8-9-14(13(16)11-12)19-10-4-2/h3,5-9,11H,4,10H2,1-2H3,(H,17,18)/b5-3+,7-6+

2.1.3 InChIKey

KOEPRNKMMHVZGE-TWTPFVCWSA-N

2.1.4 SMILES

CCCOC1=C(C=C(C=C1)NC(=O)/C=C/C=C/C)Cl

2.2 Molecular Formula

C15H18ClNO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
279.76 g/mol
Property Name
XLogP3
Property Value
4.2
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
6
Property Name
Exact Mass
Property Value
279.1026065 g/mol
Property Name
Monoisotopic Mass
Property Value
279.1026065 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.3 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
328
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