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CID 45396851

PubChem CID
45396851
Structure
CID 45396851_small.png
Molecular Formula
Status
Non-live
Molecular Weight
377.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45396851.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[2-[4-(4-methylphenoxy)anilino]-2-oxoethoxy]benzoic acid

2.1.2 InChI

InChI=1S/C22H19NO5/c1-15-5-9-18(10-6-15)28-19-11-7-17(8-12-19)23-21(24)14-27-20-4-2-3-16(13-20)22(25)26/h2-13H,14H2,1H3,(H,23,24)(H,25,26)

2.1.3 InChIKey

KAJQBXZZISVIPM-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC3=CC=CC(=C3)C(=O)O

2.2 Molecular Formula

C22H19NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
377.4 g/mol
Property Name
XLogP3-AA
Property Value
4.2
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
377.12632271 g/mol
Property Name
Monoisotopic Mass
Property Value
377.12632271 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
509
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