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CID 44881499

PubChem CID
44881499
Structure
CID 44881499_small.png
Molecular Formula
Status
Non-live
Molecular Weight
512.6 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44881499.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[4-[(2Z)-2-[5-methyl-1-[3-(4-methylphenoxy)propyl]-2-oxoindol-3-ylidene]hydrazinyl]-4-oxobutyl]benzamide

2.1.2 InChI

InChI=1S/C30H32N4O4/c1-21-11-14-24(15-12-21)38-19-7-18-34-26-16-13-22(2)20-25(26)28(30(34)37)33-32-27(35)10-6-17-31-29(36)23-8-4-3-5-9-23/h3-5,8-9,11-16,20H,6-7,10,17-19H2,1-2H3,(H,31,36)(H,32,35)/b33-28-

2.1.3 InChIKey

HSUKPXRWSXVOKF-MDVFONAFSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C30H32N4O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
512.6 g/mol
Property Name
XLogP3-AA
Property Value
5.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
512.24235551 g/mol
Property Name
Monoisotopic Mass
Property Value
512.24235551 g/mol
Property Name
Topological Polar Surface Area
Property Value
100 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
832
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