An official website of the United States government

[4-[(E)-2-cyanoethenyl]-2-methoxyphenyl] 2,4-dichlorobenzoate

PubChem CID
1576073
Structure
[4-[(E)-2-cyanoethenyl]-2-methoxyphenyl] 2,4-dichlorobenzoate_small.png
[4-[(E)-2-cyanoethenyl]-2-methoxyphenyl] 2,4-dichlorobenzoate_3D_Structure.png
Molecular Formula
Synonyms
AKOS002246069
Molecular Weight
348.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-07-11
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[4-[(E)-2-cyanoethenyl]-2-methoxyphenyl] 2,4-dichlorobenzoate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(E)-2-cyanoethenyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C17H11Cl2NO3/c1-22-16-9-11(3-2-8-20)4-7-15(16)23-17(21)13-6-5-12(18)10-14(13)19/h2-7,9-10H,1H3/b3-2+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

OLTXKYGURZJGKB-NSCUHMNNSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=C(C=CC(=C1)/C=C/C#N)OC(=O)C2=C(C=C(C=C2)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H11Cl2NO3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
348.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
347.0115986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
347.0115986 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
59.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
487
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

5 Chemical Vendors

6 Information Sources

CONTENTS