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CID 39396461

PubChem CID
39396461
Structure
CID 39396461_small.png
Molecular Formula
Status
Non-live
Molecular Weight
289.73 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39396461.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(2-chlorophenyl)phenoxy]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C16H15ClO3/c1-16(2,15(18)19)20-12-9-7-11(8-10-12)13-5-3-4-6-14(13)17/h3-10H,1-2H3,(H,18,19)/p-1

2.1.3 InChIKey

MAYRSXXVOSXRGW-UHFFFAOYSA-M

2.1.4 SMILES

CC(C)(C(=O)[O-])OC1=CC=C(C=C1)C2=CC=CC=C2Cl

2.2 Molecular Formula

C16H14ClO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
289.73 g/mol
Property Name
XLogP3
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
289.0631470 g/mol
Property Name
Monoisotopic Mass
Property Value
289.0631470 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
329
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