[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate

C25H20FNO4 — CID 39115252

IUPAC[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-29-20-10-12-21(13-11-20)30-17-25(28)31-22-7-5-6-18(15-22)14-19(16-27)23-8-3-4-9-24(23)26/h3-15H,2,17H2,1H3/b19-14-
InChIKeyDECNOZLFLJSLNF-RGEXLXHISA-N
MW417.44 g/mol
LogP5.27
Rot. Bonds8

About [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate

[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 39115252) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
PubChem CID39115252
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1
InChIInChI=1S/C25H20FNO4/c1-2-29-20-10-12-21(13-11-20)30-17-25(28)31-22-7-5-6-18(15-22)14-19(16-27)23-8-3-4-9-24(23)26/h3-15H,2,17H2,1H3/b19-14-
InChIKeyDECNOZLFLJSLNF-RGEXLXHISA-N
XLogP5.27
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115256
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115143
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-benzamidoacetate
CID 39115245
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207
3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3982894

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate (CID 39115252) is [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3F)c2)cc1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is DECNOZLFLJSLNF-RGEXLXHISA-N. The full InChI is InChI=1S/C25H20FNO4/c1-2-29-20-10-12-21(13-11-20)30-17-25(28)31-22-7-5-6-18(15-22)14-19(16-27)23-8-3-4-9-24(23)26/h3-15H,2,17H2,1H3/b19-14-.
What are the key properties of [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate?
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 417.44 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 39115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).