An official website of the United States government

CID 40476293

PubChem CID
40476293
Structure
CID 40476293_small.png
Molecular Formula
Status
Non-live
Molecular Weight
348.3 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40476293.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(4-carboxylatophenoxy)phenoxy]benzoate

2.1.2 InChI

InChI=1S/C20H14O6/c21-19(22)13-1-5-15(6-2-13)25-17-9-11-18(12-10-17)26-16-7-3-14(4-8-16)20(23)24/h1-12H,(H,21,22)(H,23,24)/p-2

2.1.3 InChIKey

QVLMBWTVLGOLHI-UHFFFAOYSA-L

2.1.4 SMILES

C1=CC(=CC=C1C(=O)[O-])OC2=CC=C(C=C2)OC3=CC=C(C=C3)C(=O)[O-]

2.2 Molecular Formula

C20H12O6-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.3 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
348.06338810 g/mol
Property Name
Monoisotopic Mass
Property Value
348.06338810 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.7 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
414
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