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CID 35865253

PubChem CID
35865253
Structure
CID 35865253_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 35865253.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,6-diethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

2.1.2 InChI

InChI=1S/C22H27NO3/c1-3-16-7-5-8-17(4-2)21(16)23-22(24)18-10-12-19(13-11-18)26-15-20-9-6-14-25-20/h5,7-8,10-13,20H,3-4,6,9,14-15H2,1-2H3,(H,23,24)/t20-/m0/s1

2.1.3 InChIKey

NQTMVKRIMBNVRD-FQEVSTJZSA-N

2.1.4 SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)C2=CC=C(C=C2)OC[C@@H]3CCCO3

2.2 Molecular Formula

C22H27NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.5 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
7
Property Name
Exact Mass
Property Value
353.19909372 g/mol
Property Name
Monoisotopic Mass
Property Value
353.19909372 g/mol
Property Name
Topological Polar Surface Area
Property Value
47.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
421
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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