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CID 40604877

PubChem CID
40604877
Structure
CID 40604877_small.png
Molecular Formula
Status
Non-live
Molecular Weight
334.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40604877.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C21H21NO3/c1-13(2)12-25-16-8-5-7-15(10-16)19-11-18(21(23)24)17-9-4-6-14(3)20(17)22-19/h4-11,13H,12H2,1-3H3,(H,23,24)/p-1

2.1.3 InChIKey

JPYHOZHIYSTSBE-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C2C(=CC=C1)C(=CC(=N2)C3=CC(=CC=C3)OCC(C)C)C(=O)[O-]

2.2 Molecular Formula

C21H20NO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
334.4 g/mol
Property Name
XLogP3-AA
Property Value
5.7
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
334.14431850 g/mol
Property Name
Monoisotopic Mass
Property Value
334.14431850 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
447
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