CID 4460953
PubChem CID
4460953
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
375.4 g/mol
Dates
- Create:2005-09-15
Chemical Structure Depiction
3-(4-butoxy-3-methoxyphenyl)-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile
InChI=1S/C22H21N3O3/c1-3-4-11-28-19-10-9-15(13-20(19)27-2)12-16(14-23)21-24-18-8-6-5-7-17(18)22(26)25-21/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,25,26)
DZRBDKUCJGUTGZ-UHFFFAOYSA-N
CCCCOC1=C(C=C(C=C1)C=C(C#N)C2=NC(=O)C3=CC=CC=C3N2)OC
C22H21N3O3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
375.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
7
Property Name
Exact Mass
Property Value
375.15829154 g/mol
Property Name
Monoisotopic Mass
Property Value
375.15829154 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
663
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
Old substance
CONTENTS