3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate

C23H15FNO3- — CID 2271021

IUPAC3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H16FNO3/c24-21-8-6-18(7-9-21)20(14-25)12-16-4-10-22(11-5-16)28-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12-
InChIKeyUDEUMTOTUGJQLY-NDENLUEZSA-M
MW372.38 g/mol
LogP3.83
Rot. Bonds6

About 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate

3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate (PubChem CID 2271021) has the molecular formula C23H15FNO3- and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
PubChem CID2271021
Molecular FormulaC23H15FNO3-
Molecular Weight372.38 g/mol
Exact Mass372.10
IUPAC Name3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H16FNO3/c24-21-8-6-18(7-9-21)20(14-25)12-16-4-10-22(11-5-16)28-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12-
InChIKeyUDEUMTOTUGJQLY-NDENLUEZSA-M
XLogP3.83
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2219147
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
3-[(4-fluorophenoxy)methyl]benzamide
CID 47027867
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-fluorobenzoate
CID 39114979
5-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 2712431
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate (CID 2271021) is 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate is N#C/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The InChIKey is UDEUMTOTUGJQLY-NDENLUEZSA-M. The full InChI is InChI=1S/C23H16FNO3/c24-21-8-6-18(7-9-21)20(14-25)12-16-4-10-22(11-5-16)28-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12-.
What are the key properties of 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate has a molecular weight of 372.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2271021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).