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CID 2793055

PubChem CID
2793055
Structure
CID 2793055_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
  • Create:
    2005-07-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2793055.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-methoxy-4-(2-phenylethoxy)phenyl]-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile

2.1.2 InChI

InChI=1S/C26H21N3O3/c1-31-24-16-19(11-12-23(24)32-14-13-18-7-3-2-4-8-18)15-20(17-27)25-28-22-10-6-5-9-21(22)26(30)29-25/h2-12,15-16H,13-14H2,1H3,(H,28,29,30)

2.1.3 InChIKey

WTPSGEOLYWUZAX-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=CC(=C1)C=C(C#N)C2=NC(=O)C3=CC=CC=C3N2)OCCC4=CC=CC=C4

2.2 Molecular Formula

C26H21N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
423.5 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
423.15829154 g/mol
Property Name
Monoisotopic Mass
Property Value
423.15829154 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
762
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
0
Property Name
Undefined Bond Stereocenter Count
Property Value
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS