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CID 45399219

PubChem CID
45399219
Structure
CID 45399219_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.3 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45399219.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[4-(4-bromophenoxy)anilino]-2-oxoethoxy]benzene-1,3-dicarboxylic acid

2.1.2 InChI

InChI=1S/C22H16BrNO7/c23-14-2-6-16(7-3-14)31-17-8-4-15(5-9-17)24-20(25)12-30-19-10-1-13(21(26)27)11-18(19)22(28)29/h1-11H,12H2,(H,24,25)(H,26,27)(H,28,29)

2.1.3 InChIKey

YMZBBROBKIDRCJ-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC(=CC=C1NC(=O)COC2=C(C=C(C=C2)C(=O)O)C(=O)O)OC3=CC=C(C=C3)Br

2.2 Molecular Formula

C22H16BrNO7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.3 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
485.01101 g/mol
Property Name
Monoisotopic Mass
Property Value
485.01101 g/mol
Property Name
Topological Polar Surface Area
Property Value
122 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
629
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