An official website of the United States government

CID 2789716

PubChem CID
2789716
Structure
CID 2789716_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
361.4 g/mol
Dates
  • Create:
    2005-07-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 2789716.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3-methoxy-4-propoxyphenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile

2.1.2 InChI

InChI=1S/C21H19N3O3/c1-3-10-27-18-9-8-14(12-19(18)26-2)11-15(13-22)20-23-17-7-5-4-6-16(17)21(25)24-20/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,25)

2.1.3 InChIKey

JCPPFJIMEQMMGD-UHFFFAOYSA-N

2.1.4 SMILES

CCCOC1=C(C=C(C=C1)C=C(C#N)C2=NC(=O)C3=CC=CC=C3N2)OC

2.2 Molecular Formula

C21H19N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
361.4 g/mol
Property Name
XLogP3-AA
Property Value
3.5
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
6
Property Name
Exact Mass
Property Value
361.14264148 g/mol
Property Name
Monoisotopic Mass
Property Value
361.14264148 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
648
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