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CID 45338242

PubChem CID
45338242
Structure
CID 45338242_small.png
Molecular Formula
Status
Non-live
Molecular Weight
418.3 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338242.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-bromo-4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C20H20BrNO4/c1-26-17-8-7-14(13-16(17)21)18(23)22-11-9-20(10-12-22,19(24)25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)

2.1.3 InChIKey

UVNGQRJXLKQJON-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O)Br

2.2 Molecular Formula

C20H20BrNO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
418.3 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
417.05757 g/mol
Property Name
Monoisotopic Mass
Property Value
417.05757 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
512
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