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CID 25733177

PubChem CID
25733177
Structure
CID 25733177_small.png
Molecular Formula
Status
Non-live
Molecular Weight
312.3 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25733177.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-methylbenzoate

2.1.2 InChI

InChI=1S/C18H19NO4/c1-11-5-7-15(8-13(11)3)23-10-17(20)19-16-9-14(18(21)22)6-4-12(16)2/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p-1

2.1.3 InChIKey

AQCBYXUASANVOD-UHFFFAOYSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)OCC(=O)NC2=C(C=CC(=C2)C(=O)[O-])C)C

2.2 Molecular Formula

C18H18NO4-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.3 g/mol
Property Name
XLogP3-AA
Property Value
4.1
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
312.12358306 g/mol
Property Name
Monoisotopic Mass
Property Value
312.12358306 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.5 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
420
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