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CID 6795556

PubChem CID
6795556
Structure
CID 6795556_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
454.5 g/mol
Dates
  • Create:
    2006-06-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 6795556.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[1,3-dioxo-4-[(2,4,6-trimethylanilino)methylidene]isoquinolin-2-yl]benzoate

2.1.2 InChI

InChI=1S/C28H26N2O4/c1-5-34-28(33)20-10-12-21(13-11-20)30-26(31)23-9-7-6-8-22(23)24(27(30)32)16-29-25-18(3)14-17(2)15-19(25)4/h6-16,29H,5H2,1-4H3

2.1.3 InChIKey

JXYAJSYWJUVJNQ-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CNC4=C(C=C(C=C4C)C)C)C2=O

2.2 Molecular Formula

C28H26N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
454.5 g/mol
Property Name
XLogP3-AA
Property Value
5.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
454.18925731 g/mol
Property Name
Monoisotopic Mass
Property Value
454.18925731 g/mol
Property Name
Topological Polar Surface Area
Property Value
75.7A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
788
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