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CID 45339038

PubChem CID
45339038
Structure
CID 45339038_small.png
Molecular Formula
Status
Non-live
Molecular Weight
489.4 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45339038.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6,7-dimethoxy-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2.1.2 InChI

InChI=1S/C25H22F3NO6/c1-33-21-11-14-8-9-29(18(13-23(30)31)17(14)12-22(21)34-2)24(32)20-7-6-19(35-20)15-4-3-5-16(10-15)25(26,27)28/h3-7,10-12,18H,8-9,13H2,1-2H3,(H,30,31)

2.1.3 InChIKey

KNNIUGGVBYELAP-UHFFFAOYSA-N

2.1.4 SMILES

COC1=C(C=C2C(N(CCC2=C1)C(=O)C3=CC=C(O3)C4=CC(=CC=C4)C(F)(F)F)CC(=O)O)OC

2.2 Molecular Formula

C25H22F3NO6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
489.4 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
489.13992191 g/mol
Property Name
Monoisotopic Mass
Property Value
489.13992191 g/mol
Property Name
Topological Polar Surface Area
Property Value
89.2 A^2
Property Name
Heavy Atom Count
Property Value
35
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
764
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