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CID 44769808

PubChem CID
44769808
Structure
CID 44769808_small.png
Molecular Formula
Status
Non-live
Molecular Weight
393.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44769808.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1'-(4-acetylbenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

2.1.2 InChI

InChI=1S/C23H23NO5/c1-15(25)16-3-5-17(6-4-16)22(27)24-11-9-23(10-12-24)14-20(26)19-13-18(28-2)7-8-21(19)29-23/h3-8,13H,9-12,14H2,1-2H3

2.1.3 InChIKey

CXWXVQQUXPHXQS-UHFFFAOYSA-N

2.1.4 SMILES

CC(=O)C1=CC=C(C=C1)C(=O)N2CCC3(CC2)CC(=O)C4=C(O3)C=CC(=C4)OC

2.2 Molecular Formula

C23H23NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
393.4 g/mol
Property Name
XLogP3-AA
Property Value
2.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
393.15762283 g/mol
Property Name
Monoisotopic Mass
Property Value
393.15762283 g/mol
Property Name
Topological Polar Surface Area
Property Value
72.9 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
646
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