An official website of the United States government

CID 25764690

PubChem CID
25764690
Structure
CID 25764690_small.png
Molecular Formula
Status
Non-live
Molecular Weight
298.31 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25764690.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]benzoate

2.1.2 InChI

InChI=1S/C17H17NO4/c1-11-5-3-4-6-15(11)22-10-16(19)18-14-8-7-13(17(20)21)9-12(14)2/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

2.1.3 InChIKey

RNWUATYVISQGOP-UHFFFAOYSA-M

2.1.4 SMILES

CC1=CC=CC=C1OCC(=O)NC2=C(C=C(C=C2)C(=O)[O-])C

2.2 Molecular Formula

C17H16NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.31 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
298.10793299 g/mol
Property Name
Monoisotopic Mass
Property Value
298.10793299 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
393
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