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CID 44770676

PubChem CID
44770676
Structure
CID 44770676_small.png
Molecular Formula
Status
Non-live
Molecular Weight
413.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770676.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H27NO3/c1-20-10-11-26-24(16-20)25(29)18-27(31-26)12-14-28(15-13-27)19-21-6-5-9-23(17-21)30-22-7-3-2-4-8-22/h2-11,16-17H,12-15,18-19H2,1H3

2.1.3 InChIKey

NLFDQQSDWFMSDQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC2=C(C=C1)OC3(CCN(CC3)CC4=CC(=CC=C4)OC5=CC=CC=C5)CC2=O

2.2 Molecular Formula

C27H27NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
413.5 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
4
Property Name
Exact Mass
Property Value
413.19909372 g/mol
Property Name
Monoisotopic Mass
Property Value
413.19909372 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.8 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
608
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