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CID 44770656

PubChem CID
44770656
Structure
CID 44770656_small.png
Molecular Formula
Status
Non-live
Molecular Weight
351.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770656.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-methoxy-1'-[(4-methylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C22H25NO3/c1-16-3-5-17(6-4-16)15-23-11-9-22(10-12-23)14-20(24)19-13-18(25-2)7-8-21(19)26-22/h3-8,13H,9-12,14-15H2,1-2H3

2.1.3 InChIKey

HHLXONZRMCEYNG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)CN2CCC3(CC2)CC(=O)C4=C(O3)C=CC(=C4)OC

2.2 Molecular Formula

C22H25NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
351.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
351.18344366 g/mol
Property Name
Monoisotopic Mass
Property Value
351.18344366 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
492
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