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CID 4497390

PubChem CID
4497390
Structure
CID 4497390_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
403.5 g/mol
Dates
  • Create:
    2005-09-15

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 4497390.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-hexoxy-3-methoxyphenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile

2.1.2 InChI

InChI=1S/C24H25N3O3/c1-3-4-5-8-13-30-21-12-11-17(15-22(21)29-2)14-18(16-25)23-26-20-10-7-6-9-19(20)24(28)27-23/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3,(H,26,27,28)

2.1.3 InChIKey

MCZHKJYLUBBWKO-UHFFFAOYSA-N

2.1.4 SMILES

CCCCCCOC1=C(C=C(C=C1)C=C(C#N)C2=NC(=O)C3=CC=CC=C3N2)OC

2.2 Molecular Formula

C24H25N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
403.5 g/mol
Property Name
XLogP3-AA
Property Value
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
9
Property Name
Exact Mass
Property Value
403.18959167 g/mol
Property Name
Monoisotopic Mass
Property Value
403.18959167 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
693
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

4 Information Sources

CONTENTS