CID 2793055
PubChem CID
2793055
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
423.5 g/mol
Dates
- Create:2005-07-19
Chemical Structure Depiction
3-[3-methoxy-4-(2-phenylethoxy)phenyl]-2-(4-oxo-1H-quinazolin-2-yl)prop-2-enenitrile
InChI=1S/C26H21N3O3/c1-31-24-16-19(11-12-23(24)32-14-13-18-7-3-2-4-8-18)15-20(17-27)25-28-22-10-6-5-9-21(22)26(30)29-25/h2-12,15-16H,13-14H2,1H3,(H,28,29,30)
WTPSGEOLYWUZAX-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C=C(C#N)C2=NC(=O)C3=CC=CC=C3N2)OCCC4=CC=CC=C4
C26H21N3O3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
423.5 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
423.15829154 g/mol
Property Name
Monoisotopic Mass
Property Value
423.15829154 g/mol
Property Name
Topological Polar Surface Area
Property Value
83.7 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
762
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