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CID 45394250

PubChem CID
45394250
Structure
CID 45394250_small.png
Molecular Formula
Status
Non-live
Molecular Weight
442.3 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45394250.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[4-(4-bromophenoxy)anilino]-2-oxoethoxy]benzoic acid

2.1.2 InChI

InChI=1S/C21H16BrNO5/c22-14-5-9-16(10-6-14)28-17-11-7-15(8-12-17)23-20(24)13-27-19-4-2-1-3-18(19)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)

2.1.3 InChIKey

FNXIIPQXALRHLT-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC=C(C(=C1)C(=O)O)OCC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Br

2.2 Molecular Formula

C21H16BrNO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
442.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
441.02119 g/mol
Property Name
Monoisotopic Mass
Property Value
441.02119 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
515
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