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CID 39226142

PubChem CID
39226142
Structure
CID 39226142_small.png
Molecular Formula
Status
Non-live
Molecular Weight
254.30 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39226142.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[4-(dimethylamino)phenyl]phenyl]acetate

2.1.2 InChI

InChI=1S/C16H17NO2/c1-17(2)15-9-7-14(8-10-15)13-5-3-12(4-6-13)11-16(18)19/h3-10H,11H2,1-2H3,(H,18,19)/p-1

2.1.3 InChIKey

GBAQNVPVTNIRNK-UHFFFAOYSA-M

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[O-]

2.2 Molecular Formula

C16H16NO2-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
254.30 g/mol
Property Name
XLogP3-AA
Property Value
3.8
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
254.118103753 g/mol
Property Name
Monoisotopic Mass
Property Value
254.118103753 g/mol
Property Name
Topological Polar Surface Area
Property Value
43.4 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
282
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