CID 45339038
PubChem CID
45339038
Structure
Molecular Formula
Status
Non-live
Molecular Weight
489.4 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
2-[6,7-dimethoxy-2-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
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)
KNNIUGGVBYELAP-UHFFFAOYSA-N
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
C25H22F3NO6
Property Name
Property Value
Reference
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
Old substance
Old substance
CONTENTS