An official website of the United States government

CID 40424908

PubChem CID
40424908
Structure
CID 40424908_small.png
Molecular Formula
Status
Non-live
Molecular Weight
326.8 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40424908.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate

2.1.2 InChI

InChI=1S/C18H14ClNO3/c1-10-15(19)8-7-13-14(18(21)22)9-16(20-17(10)13)11-3-5-12(23-2)6-4-11/h3-9H,1-2H3,(H,21,22)/p-1

2.1.3 InChIKey

BEFGVWSNEYUJDH-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=CC2=C1N=C(C=C2C(=O)[O-])C3=CC=C(C=C3)OC)Cl

2.2 Molecular Formula

C18H13ClNO3-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
326.8 g/mol
Property Name
XLogP3-AA
Property Value
5
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
2
Property Name
Exact Mass
Property Value
326.0583960 g/mol
Property Name
Monoisotopic Mass
Property Value
326.0583960 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
419
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