An official website of the United States government

CID 45774856

PubChem CID
45774856
Structure
CID 45774856_small.png
Molecular Formula
Status
Non-live
Molecular Weight
375.2 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45774856.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-4-methoxy-N-(2-quinolin-8-ylethyl)benzamide

2.1.2 InChI

InChI=1S/C19H16Cl2N2O2/c1-25-18-15(20)10-14(11-16(18)21)19(24)23-9-7-13-5-2-4-12-6-3-8-22-17(12)13/h2-6,8,10-11H,7,9H2,1H3,(H,23,24)

2.1.3 InChIKey

TUKPYKOTJYDJPB-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C(C=C1Cl)C(=O)NCCC2=CC=CC3=C2N=CC=C3)Cl

2.2 Molecular Formula

C19H16Cl2N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
375.2 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
374.0588831 g/mol
Property Name
Monoisotopic Mass
Property Value
374.0588831 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
439
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