CID 6795556
PubChem CID
6795556
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
454.5 g/mol
Dates
- Create:2006-06-06
Chemical Structure Depiction
ethyl 4-[1,3-dioxo-4-[(2,4,6-trimethylanilino)methylidene]isoquinolin-2-yl]benzoate
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
JXYAJSYWJUVJNQ-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3C(=CNC4=C(C=C(C=C4C)C)C)C2=O
C28H26N2O4
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS