An official website of the United States government

CID 45338199

PubChem CID
45338199
Structure
CID 45338199_small.png
Molecular Formula
Status
Non-live
Molecular Weight
445.9 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338199.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3-chloro-5-ethoxy-4-propoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C24H28ClNO5/c1-3-14-31-21-19(25)15-17(16-20(21)30-4-2)22(27)26-12-10-24(11-13-26,23(28)29)18-8-6-5-7-9-18/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,28,29)

2.1.3 InChIKey

PDEFFRLPBKNDIH-UHFFFAOYSA-N

2.1.4 SMILES

CCCOC1=C(C=C(C=C1Cl)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O)OCC

2.2 Molecular Formula

C24H28ClNO5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.9 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
8
Property Name
Exact Mass
Property Value
445.1656007 g/mol
Property Name
Monoisotopic Mass
Property Value
445.1656007 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.1 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
601
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

5 Information Sources

CONTENTS