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CID 5338924

PubChem CID
5338924
Structure
CID 5338924_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
317.4 g/mol
Dates
  • Create:
    2005-07-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5338924.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6E)-6-(4-phenyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-ylidene)cyclohexa-2,4-dien-1-one

2.1.2 InChI

InChI=1S/C20H19N3O/c24-19-11-5-4-10-16(19)18-14-17(15-8-2-1-3-9-15)21-20(22-18)23-12-6-7-13-23/h1-5,8-11,14H,6-7,12-13H2,(H,21,22)/b18-16+

2.1.3 InChIKey

RBVUAVQYHRCODC-FBMGVBCBSA-N

2.1.4 SMILES

C1CCN(C1)C2=NC(=C/C(=C\3/C=CC=CC3=O)/N2)C4=CC=CC=C4

2.2 Molecular Formula

C20H19N3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
317.4 g/mol
Property Name
XLogP3-AA
Property Value
2.8
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
2
Property Name
Exact Mass
Property Value
317.152812238 g/mol
Property Name
Monoisotopic Mass
Property Value
317.152812238 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.7 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
669
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