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CID 44770558

PubChem CID
44770558
Structure
CID 44770558_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770558.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[(5-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)methyl]benzoate

2.1.2 InChI

InChI=1S/C23H25NO5/c1-27-19-4-3-5-20-21(19)18(25)14-23(29-20)10-12-24(13-11-23)15-16-6-8-17(9-7-16)22(26)28-2/h3-9H,10-15H2,1-2H3

2.1.3 InChIKey

ZGNXVIREVMQHFN-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC2=C1C(=O)CC3(O2)CCN(CC3)CC4=CC=C(C=C4)C(=O)OC

2.2 Molecular Formula

C23H25NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.4 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
395.17327290 g/mol
Property Name
Monoisotopic Mass
Property Value
395.17327290 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.1 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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