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CID 40592002

PubChem CID
40592002
Structure
CID 40592002_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.29 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40592002.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[2-(3-methoxyphenoxy)acetyl]amino]benzoate

2.1.2 InChI

InChI=1S/C16H15NO5/c1-21-13-6-3-7-14(9-13)22-10-15(18)17-12-5-2-4-11(8-12)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/p-1

2.1.3 InChIKey

CTCJZCWIDNWZDU-UHFFFAOYSA-M

2.1.4 SMILES

COC1=CC(=CC=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)[O-]

2.2 Molecular Formula

C16H14NO5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.29 g/mol
Property Name
XLogP3
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
300.08719755 g/mol
Property Name
Monoisotopic Mass
Property Value
300.08719755 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
381
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