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CID 39371427

PubChem CID
39371427
Structure
CID 39371427_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39371427.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[3-(3-methoxyphenyl)phenoxy]propanoate

2.1.2 InChI

InChI=1S/C16H16O4/c1-11(16(17)18)20-15-8-4-6-13(10-15)12-5-3-7-14(9-12)19-2/h3-11H,1-2H3,(H,17,18)/p-1/t11-/m0/s1

2.1.3 InChIKey

XPIYZKNNOCTJIZ-NSHDSACASA-M

2.1.4 SMILES

C[C@@H](C(=O)[O-])OC1=CC=CC(=C1)C2=CC(=CC=C2)OC

2.2 Molecular Formula

C16H15O4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.29 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
271.09703396 g/mol
Property Name
Monoisotopic Mass
Property Value
271.09703396 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
312
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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