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CID 25733180

PubChem CID
25733180
Structure
CID 25733180_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.31 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25733180.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate

2.1.2 InChI

InChI=1S/C17H17NO5/c1-11-3-4-12(17(20)21)9-15(11)18-16(19)10-23-14-7-5-13(22-2)6-8-14/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

2.1.3 InChIKey

HVWCHBRHAUPHGX-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)[O-])NC(=O)COC2=CC=C(C=C2)OC

2.2 Molecular Formula

C17H16NO5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.31 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
5
Property Name
Exact Mass
Property Value
314.10284761 g/mol
Property Name
Monoisotopic Mass
Property Value
314.10284761 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
400
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