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CID 44881005

PubChem CID
44881005
Structure
CID 44881005_small.png
Molecular Formula
Status
Non-live
Molecular Weight
506.0 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881005.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-chloro-2-methylphenoxy)-N-[(Z)-[1-[3-(3-methylphenoxy)propyl]-2-oxoindol-3-ylidene]amino]propanamide

2.1.2 InChI

InChI=1S/C28H28ClN3O4/c1-18-8-6-9-22(16-18)35-15-7-14-32-24-11-5-4-10-23(24)26(28(32)34)30-31-27(33)20(3)36-25-13-12-21(29)17-19(25)2/h4-6,8-13,16-17,20H,7,14-15H2,1-3H3,(H,31,33)/b30-26-

2.1.3 InChIKey

BWCYGOKHARMCOJ-BXVZCJGGSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)OCCCN2C3=CC=CC=C3/C(=N/NC(=O)C(C)OC4=C(C=C(C=C4)Cl)C)/C2=O

2.2 Molecular Formula

C28H28ClN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
506.0 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
505.1768341 g/mol
Property Name
Monoisotopic Mass
Property Value
505.1768341 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.2 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
793
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
1
Property Name
Defined Bond Stereocenter Count
Property Value
1
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