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CID 39434711

PubChem CID
39434711
Structure
CID 39434711_small.png
Molecular Formula
Status
Non-live
Molecular Weight
304.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39434711.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-4-oxobutanoate

2.1.2 InChI

InChI=1S/C16H16FNO4/c17-13-5-3-12(4-6-13)10-18(11-14-2-1-9-22-14)15(19)7-8-16(20)21/h1-6,9H,7-8,10-11H2,(H,20,21)/p-1

2.1.3 InChIKey

ZCFCIJZNZUEZMX-UHFFFAOYSA-M

2.1.4 SMILES

C1=COC(=C1)CN(CC2=CC=C(C=C2)F)C(=O)CCC(=O)[O-]

2.2 Molecular Formula

C16H15FNO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.29 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
304.09851112 g/mol
Property Name
Monoisotopic Mass
Property Value
304.09851112 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
377
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