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CID 6795781

PubChem CID
6795781
Structure
CID 6795781_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
468.4 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6795781.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(2,4-dimethoxyanilino)methylidene]-2-[3-(trifluoromethyl)phenyl]isoquinoline-1,3-dione

2.1.2 InChI

InChI=1S/C25H19F3N2O4/c1-33-17-10-11-21(22(13-17)34-2)29-14-20-18-8-3-4-9-19(18)23(31)30(24(20)32)16-7-5-6-15(12-16)25(26,27)28/h3-14,29H,1-2H3

2.1.3 InChIKey

WHFHAJCCGNRIBD-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC(=C(C=C1)NC=C2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=CC(=C4)C(F)(F)F)OC

2.2 Molecular Formula

C25H19F3N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
468.4 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
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
468.12969158 g/mol
Property Name
Monoisotopic Mass
Property Value
468.12969158 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
787
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