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CID 44166358

PubChem CID
44166358
Structure
CID 44166358_small.png
Molecular Formula
Status
Non-live
Molecular Weight
374.4 g/mol
Dates
  • Create:
    2009-08-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44166358.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-2-(4-butoxy-3-methoxyphenyl)-1-cyanoethenyl]quinazolin-4-olate

2.1.2 InChI

InChI=1S/C22H21N3O3/c1-3-4-11-28-19-10-9-15(13-20(19)27-2)12-16(14-23)21-24-18-8-6-5-7-17(18)22(26)25-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,26)/p-1/b16-12+

2.1.3 InChIKey

DZRBDKUCJGUTGZ-FOWTUZBSSA-M

2.1.4 SMILES

CCCCOC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3C(=N2)[O-])OC

2.2 Molecular Formula

C22H20N3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
7
Property Name
Exact Mass
Property Value
374.15046651 g/mol
Property Name
Monoisotopic Mass
Property Value
374.15046651 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.1 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
573
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