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CID 38966443

PubChem CID
38966443
Structure
CID 38966443_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 38966443.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-oxoethyl]-3,4-diethoxybenzamide

2.1.2 InChI

InChI=1S/C22H26F2N2O6/c1-4-30-17-9-7-15(11-18(17)31-5-2)21(28)26-13-20(27)25-12-14-6-8-16(29-3)19(10-14)32-22(23)24/h6-11,22H,4-5,12-13H2,1-3H3,(H,25,27)(H,26,28)

2.1.3 InChIKey

PMBQNKZPRPFPRP-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=C(C=C(C=C1)C(=O)NCC(=O)NCC2=CC(=C(C=C2)OC)OC(F)F)OCC

2.2 Molecular Formula

C22H26F2N2O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
452.17589288 g/mol
Property Name
Monoisotopic Mass
Property Value
452.17589288 g/mol
Property Name
Topological Polar Surface Area
Property Value
95.1 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
583
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