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CID 44854909

PubChem CID
44854909
Structure
CID 44854909_small.png
Molecular Formula
Status
Non-live
Molecular Weight
455.5 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44854909.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-5,6-dimethyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2.1.2 InChI

InChI=1S/C28H25NO5/c1-15-5-8-18(9-6-15)14-29-24(19-10-12-21(30)22(13-19)33-4)23-25(31)20-11-7-16(2)17(3)26(20)34-27(23)28(29)32/h5-13,24,30H,14H2,1-4H3

2.1.3 InChIKey

RAFIWKBLUMZROK-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
CC1=CC=C(C=C1)CN2C(C3=C(C2=O)OC4=C(C3=O)C=CC(=C4C)C)C5=CC(=C(C=C5)O)OC

2.2 Molecular Formula

C28H25NO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
455.5 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
5
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
455.17327290 g/mol
Property Name
Monoisotopic Mass
Property Value
455.17327290 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.1A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
831
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
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