[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate

C24H17FN2O3 — CID 39115245

IUPAC[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
SMILESN#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C24H17FN2O3/c25-22-12-5-4-11-21(22)19(15-26)13-17-7-6-10-20(14-17)30-23(28)16-27-24(29)18-8-2-1-3-9-18/h1-14H,16H2,(H,27,29)/b19-13-
InChIKeyFGDYXSOMNXJXNH-UYRXBGFRSA-N
MW400.41 g/mol
LogP4.23
Rot. Bonds6

About [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate

[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate (PubChem CID 39115245) has the molecular formula C24H17FN2O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
PubChem CID39115245
Molecular FormulaC24H17FN2O3
Molecular Weight400.41 g/mol
Exact Mass400.12
IUPAC Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
SMILESN#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C24H17FN2O3/c25-22-12-5-4-11-21(22)19(15-26)13-17-7-6-10-20(14-17)30-23(28)16-27-24(29)18-8-2-1-3-9-18/h1-14H,16H2,(H,27,29)/b19-13-
InChIKeyFGDYXSOMNXJXNH-UYRXBGFRSA-N
XLogP4.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-benzamidoacetate
CID 39115461
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115256
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
4-[(E)-1-cyano-2-[3-[(2-fluorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2239404
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
(4-cyanophenyl) 2-benzamidoacetate
CID 23275633

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate (CID 39115245) is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate is N#C/C(=C/c1cccc(OC(=O)CNC(=O)c2ccccc2)c1)c1ccccc1F.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate?
The InChIKey is FGDYXSOMNXJXNH-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H17FN2O3/c25-22-12-5-4-11-21(22)19(15-26)13-17-7-6-10-20(14-17)30-23(28)16-27-24(29)18-8-2-1-3-9-18/h1-14H,16H2,(H,27,29)/b19-13-.
What are the key properties of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate?
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate has a molecular weight of 400.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate is sourced from PubChem (CID 39115245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).