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CID 40652959

PubChem CID
40652959
Structure
CID 40652959_small.png
Molecular Formula
Status
Non-live
Molecular Weight
391.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40652959.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H21NO5/c1-27-23(26)18-8-5-9-19(14-18)24-22(25)16-29-21-12-10-20(11-13-21)28-15-17-6-3-2-4-7-17/h2-14H,15-16H2,1H3,(H,24,25)

2.1.3 InChIKey

HFOCHUYMLFHZGP-UHFFFAOYSA-N

2.1.4 SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)COC2=CC=C(C=C2)OCC3=CC=CC=C3

2.2 Molecular Formula

C23H21NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
391.4 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
9
Property Name
Exact Mass
Property Value
391.14197277 g/mol
Property Name
Monoisotopic Mass
Property Value
391.14197277 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.9 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
511
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