CID 6129237
PubChem CID
6129237
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
403.5 g/mol
Dates
- Create:2005-09-15
Chemical Structure Depiction
(E)-3-(4-hexoxy-3-methoxyphenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile
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)/b18-14+
MCZHKJYLUBBWKO-NBVRZTHBSA-N
CCCCCCOC1=C(C=C(C=C1)/C=C(\C#N)/C2=NC(=O)C3=CC=CC=C3N2)OC
C24H25N3O3
Property Name
Property Value
Reference
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
1
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
Old substance
CONTENTS