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CID 44769968

PubChem CID
44769968
Structure
CID 44769968_small.png
Molecular Formula
Status
Non-live
Molecular Weight
426.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44769968.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1'-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)-N-phenylbenzamide

2.1.2 InChI

InChI=1S/C27H26N2O3/c1-29-15-13-27(14-16-29)18-24(30)23-17-21(11-12-25(23)32-27)19-7-9-20(10-8-19)26(31)28-22-5-3-2-4-6-22/h2-12,17H,13-16,18H2,1H3,(H,28,31)

2.1.3 InChIKey

HZOGGCMBDQFTKH-UHFFFAOYSA-N

2.1.4 SMILES

CN1CCC2(CC1)CC(=O)C3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C(=O)NC5=CC=CC=C5

2.2 Molecular Formula

C27H26N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
426.5 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
3
Property Name
Exact Mass
Property Value
426.19434270 g/mol
Property Name
Monoisotopic Mass
Property Value
426.19434270 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
672
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
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS