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CID 45774725

PubChem CID
45774725
Structure
CID 45774725_small.png
Molecular Formula
Status
Non-live
Molecular Weight
342.3 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45774725.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(difluoromethoxy)-N-(2-quinolin-8-ylethyl)benzamide

2.1.2 InChI

InChI=1S/C19H16F2N2O2/c20-19(21)25-16-8-6-15(7-9-16)18(24)23-12-10-14-4-1-3-13-5-2-11-22-17(13)14/h1-9,11,19H,10,12H2,(H,23,24)

2.1.3 InChIKey

LKWLEBJVZBOQHA-UHFFFAOYSA-N

2.1.4 SMILES

C1=CC2=C(C(=C1)CCNC(=O)C3=CC=C(C=C3)OC(F)F)N=CC=C2

2.2 Molecular Formula

C19H16F2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
342.3 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
6
Property Name
Exact Mass
Property Value
342.11798408 g/mol
Property Name
Monoisotopic Mass
Property Value
342.11798408 g/mol
Property Name
Topological Polar Surface Area
Property Value
51.2 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
428
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