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CID 45397578

PubChem CID
45397578
Structure
CID 45397578_small.png
Molecular Formula
Status
Non-live
Molecular Weight
437.4 g/mol
Dates
  • Create:
    2010-05-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45397578.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethoxy]-3-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C24H23NO7/c1-3-30-18-9-11-20(12-10-18)32-19-7-5-17(6-8-19)25-23(26)15-31-21-13-4-16(24(27)28)14-22(21)29-2/h4-14H,3,15H2,1-2H3,(H,25,26)(H,27,28)

2.1.3 InChIKey

UNOBIUBCQDZHQE-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)COC3=C(C=C(C=C3)C(=O)O)OC

2.2 Molecular Formula

C24H23NO7

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.4 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
10
Property Name
Exact Mass
Property Value
437.14745207 g/mol
Property Name
Monoisotopic Mass
Property Value
437.14745207 g/mol
Property Name
Topological Polar Surface Area
Property Value
103 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
585
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