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CID 45397579

PubChem CID
45397579
Structure
CID 45397579_small.png
Molecular Formula
Status
Non-live
Molecular Weight
472.3 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45397579.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[4-(4-bromophenoxy)anilino]-2-oxoethoxy]-3-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C22H18BrNO6/c1-28-20-12-14(22(26)27)2-11-19(20)29-13-21(25)24-16-5-9-18(10-6-16)30-17-7-3-15(23)4-8-17/h2-12H,13H2,1H3,(H,24,25)(H,26,27)

2.1.3 InChIKey

LFIWPGSLFXNKHU-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=CC(=C1)C(=O)O)OCC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Br

2.2 Molecular Formula

C22H18BrNO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
472.3 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
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
471.03175 g/mol
Property Name
Monoisotopic Mass
Property Value
471.03175 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
560
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