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CID 44770653

PubChem CID
44770653
Structure
CID 44770653_small.png
Molecular Formula
Status
Non-live
Molecular Weight
371.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770653.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C25H25NO2/c1-18-5-4-6-19(15-18)17-26-13-11-25(12-14-26)16-22(27)24-21-8-3-2-7-20(21)9-10-23(24)28-25/h2-10,15H,11-14,16-17H2,1H3

2.1.3 InChIKey

YHDUBBZCFYHWBY-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)CN2CCC3(CC2)CC(=O)C4=C(O3)C=CC5=CC=CC=C54

2.2 Molecular Formula

C25H25NO2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
371.5 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
371.188529040 g/mol
Property Name
Monoisotopic Mass
Property Value
371.188529040 g/mol
Property Name
Topological Polar Surface Area
Property Value
29.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
567
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