4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene

C17H14FNOS — CID 18521121

IUPAC4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
SMILESCCOc1ccc(/C=C/c2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H14FNOS/c1-2-20-15-8-5-13(6-9-15)3-4-14-7-10-17(19-12-21)16(18)11-14/h3-11H,2H2,1H3/b4-3+
InChIKeyFQZJEWTZTGBLRA-ONEGZZNKSA-N
MW299.37 g/mol
LogP5.13
Rot. Bonds5

About 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene

4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene (PubChem CID 18521121) has the molecular formula C17H14FNOS and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene.

Molecular Properties

Compound Name4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
PubChem CID18521121
Molecular FormulaC17H14FNOS
Molecular Weight299.37 g/mol
Exact Mass299.08
IUPAC Name4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene
SMILESCCOc1ccc(/C=C/c2ccc(N=C=S)c(F)c2)cc1
InChIInChI=1S/C17H14FNOS/c1-2-20-15-8-5-13(6-9-15)3-4-14-7-10-17(19-12-21)16(18)11-14/h3-11H,2H2,1H3/b4-3+
InChIKeyFQZJEWTZTGBLRA-ONEGZZNKSA-N
XLogP5.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,2,3-trifluorobenzene
CID 19039041
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-N,N-bis[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]aniline
CID 122211085
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
4-[[2-fluoro-4-[(E)-2-(4-octoxyphenyl)ethenyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 164842946
1-ethoxy-4-[4-(2-fluoroethenyl)phenyl]benzene
CID 67859123
[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]methanamine
CID 142082081
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
4-bromo-2-fluoro-1-isothiocyanatobenzene
CID 2757003
1-(2-ethoxyethoxy)-4-[(E)-2-[4-(2-ethoxyethoxy)phenyl]ethenyl]benzene
CID 134394196
1-ethoxy-2-fluoro-4-prop-1-enylbenzene
CID 58719170

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene?
The IUPAC name of 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene (CID 18521121) is 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene.
What is the SMILES notation for 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene?
The canonical SMILES for 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene is CCOc1ccc(/C=C/c2ccc(N=C=S)c(F)c2)cc1.
What is the InChIKey of 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene?
The InChIKey is FQZJEWTZTGBLRA-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H14FNOS/c1-2-20-15-8-5-13(6-9-15)3-4-14-7-10-17(19-12-21)16(18)11-14/h3-11H,2H2,1H3/b4-3+.
What are the key properties of 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene?
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene has a molecular weight of 299.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2-fluoro-1-isothiocyanatobenzene is sourced from PubChem (CID 18521121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).