CID 45338242
PubChem CID
45338242
Structure
Molecular Formula
Status
Non-live
Molecular Weight
418.3 g/mol
Dates
- Create:2010-05-13
Chemical Structure Depiction
1-(3-bromo-4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
InChI=1S/C20H20BrNO4/c1-26-17-8-7-14(13-16(17)21)18(23)22-11-9-20(10-12-22,19(24)25)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3,(H,24,25)
UVNGQRJXLKQJON-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O)Br
C20H20BrNO4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
418.3 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
417.05757 g/mol
Property Name
Monoisotopic Mass
Property Value
417.05757 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
512
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
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