An official website of the United States government

CID 44165586

PubChem CID
44165586
Structure
CID 44165586_small.png
Molecular Formula
Status
Non-live
Molecular Weight
360.4 g/mol
Dates
  • Create:
    2009-08-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44165586.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(E)-1-cyano-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]quinazolin-4-olate

2.1.2 InChI

InChI=1S/C21H19N3O3/c1-13(2)27-18-9-8-14(11-19(18)26-3)10-15(12-22)20-23-17-7-5-4-6-16(17)21(25)24-20/h4-11,13H,1-3H3,(H,23,24,25)/p-1/b15-10+

2.1.3 InChIKey

KWDRDJAJXPHDAO-XNTDXEJSSA-M

2.1.4 SMILES

CC(C)OC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3C(=N2)[O-])OC

2.2 Molecular Formula

C21H18N3O3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
360.4 g/mol
Property Name
XLogP3-AA
Property Value
4.7
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
5
Property Name
Exact Mass
Property Value
360.13481644 g/mol
Property Name
Monoisotopic Mass
Property Value
360.13481644 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.1 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
570
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