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CID 11645423

PubChem CID
11645423
Structure
CID 11645423_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
319.4 g/mol
Dates
  • Create:
    2006-10-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 11645423.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]benzoate

2.1.2 InChI

InChI=1S/C20H17NO3/c1-2-24-20(23)16-9-5-6-10-18(16)21-13-17-15-8-4-3-7-14(15)11-12-19(17)22/h3-13,21H,2H2,1H3/b17-13-

2.1.3 InChIKey

FEBWYWRZRUMJHL-LGMDPLHJSA-N

2.1.4 SMILES

CCOC(=O)C1=CC=CC=C1N/C=C/2\C(=O)C=CC3=CC=CC=C32

2.2 Molecular Formula

C20H17NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
319.4 g/mol
Property Name
XLogP3-AA
Property Value
4.5
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
5
Property Name
Exact Mass
Property Value
319.12084340 g/mol
Property Name
Monoisotopic Mass
Property Value
319.12084340 g/mol
Property Name
Topological Polar Surface Area
Property Value
55.4 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
537
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
1
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