[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate

C23H16FNO3 — CID 39114076

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
SMILESN#C/C(=C/c1ccc(OC(=O)COc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C23H16FNO3/c24-22-9-5-4-8-21(22)18(15-25)14-17-10-12-20(13-11-17)28-23(26)16-27-19-6-2-1-3-7-19/h1-14H,16H2/b18-14-
InChIKeyWRXSMHZOEKUUBP-JXAWBTAJSA-N
MW373.38 g/mol
LogP4.87
Rot. Bonds6

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate (PubChem CID 39114076) has the molecular formula C23H16FNO3 and a molecular weight of 373.38 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
PubChem CID39114076
Molecular FormulaC23H16FNO3
Molecular Weight373.38 g/mol
Exact Mass373.11
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
SMILESN#C/C(=C/c1ccc(OC(=O)COc2ccccc2)cc1)c1ccccc1F
InChIInChI=1S/C23H16FNO3/c24-22-9-5-4-8-21(22)18(15-25)14-17-10-12-20(13-11-17)28-23(26)16-27-19-6-2-1-3-7-19/h1-14H,16H2/b18-14-
InChIKeyWRXSMHZOEKUUBP-JXAWBTAJSA-N
XLogP4.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
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

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115256
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39114064
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39114036
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
CID 39114095
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate (CID 39114076) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate is N#C/C(=C/c1ccc(OC(=O)COc2ccccc2)cc1)c1ccccc1F.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate?
The InChIKey is WRXSMHZOEKUUBP-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H16FNO3/c24-22-9-5-4-8-21(22)18(15-25)14-17-10-12-20(13-11-17)28-23(26)16-27-19-6-2-1-3-7-19/h1-14H,16H2/b18-14-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate has a molecular weight of 373.38 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate is sourced from PubChem (CID 39114076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).