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CID 44882907

PubChem CID
44882907
Structure
CID 44882907_small.png
Molecular Formula
Status
Non-live
Molecular Weight
494.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44882907.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(Z)-[5-methyl-1-(2-naphthalen-2-yloxyethyl)-2-oxoindol-3-ylidene]amino]-4-nitrobenzamide

2.1.2 InChI

InChI=1S/C28H22N4O5/c1-18-6-13-25-24(16-18)26(29-30-27(33)20-7-10-22(11-8-20)32(35)36)28(34)31(25)14-15-37-23-12-9-19-4-2-3-5-21(19)17-23/h2-13,16-17H,14-15H2,1H3,(H,30,33)/b29-26-

2.1.3 InChIKey

VTDZFFCJWFFVAL-WCTVFOPTSA-N

2.1.4 SMILES

CC1=CC\2=C(C=C1)N(C(=O)/C2=N\NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CCOC4=CC5=CC=CC=C5C=C4

2.2 Molecular Formula

C28H22N4O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
494.5 g/mol
Property Name
XLogP3-AA
Property Value
6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
494.15901982 g/mol
Property Name
Monoisotopic Mass
Property Value
494.15901982 g/mol
Property Name
Topological Polar Surface Area
Property Value
117 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
880
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
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