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CID 44849147

PubChem CID
44849147
Structure
CID 44849147_small.png
Molecular Formula
Status
Non-live
Molecular Weight
425.4 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44849147.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate

2.1.2 InChI

InChI=1S/C23H23NO7/c1-30-17-6-3-5-16(13-17)20(26)18-19(24(11-4-12-25)22(28)21(18)27)14-7-9-15(10-8-14)23(29)31-2/h3,5-10,13,19,25-26H,4,11-12H2,1-2H3/b20-18+

2.1.3 InChIKey

BXHTVGJISNCHQD-CZIZESTLSA-N

2.1.4 SMILES

COC1=CC=CC(=C1)/C(=C\2/C(N(C(=O)C2=O)CCCO)C3=CC=C(C=C3)C(=O)OC)/O

2.2 Molecular Formula

C23H23NO7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
425.4 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
425.14745207 g/mol
Property Name
Monoisotopic Mass
Property Value
425.14745207 g/mol
Property Name
Topological Polar Surface Area
Property Value
113 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
711
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