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CID 45399217

PubChem CID
45399217
Structure
CID 45399217_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45399217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H19NO7/c1-14-2-7-17(8-3-14)31-18-9-5-16(6-10-18)24-21(25)13-30-20-11-4-15(22(26)27)12-19(20)23(28)29/h2-12H,13H2,1H3,(H,24,25)(H,26,27)(H,28,29)

2.1.3 InChIKey

GMVQUAOQNYHUAE-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C23H19NO7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
421.11615195 g/mol
Property Name
Monoisotopic Mass
Property Value
421.11615195 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
623
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