4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene

C23H16FNS — CID 129308601

IUPAC4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1
InChIInChI=1S/C23H16FNS/c1-2-17-3-8-19(9-4-17)21-12-11-20(23(24)15-21)10-5-18-6-13-22(14-7-18)25-16-26/h3-4,6-9,11-15H,2H2,1H3
InChIKeyWDGDXHNYFRCOPW-UHFFFAOYSA-N
MW357.45 g/mol
LogP6.19
Rot. Bonds3

About 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene

4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 129308601) has the molecular formula C23H16FNS and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID129308601
Molecular FormulaC23H16FNS
Molecular Weight357.45 g/mol
Exact Mass357.10
IUPAC Name4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1
InChIInChI=1S/C23H16FNS/c1-2-17-3-8-19(9-4-17)21-12-11-20(23(24)15-21)10-5-18-6-13-22(14-7-18)25-16-26/h3-4,6-9,11-15H,2H2,1H3
InChIKeyWDGDXHNYFRCOPW-UHFFFAOYSA-N
XLogP6.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene (CID 129308601) is 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene is CCc1ccc(-c2ccc(C#Cc3ccc(N=C=S)cc3)c(F)c2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is WDGDXHNYFRCOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNS/c1-2-17-3-8-19(9-4-17)21-12-11-20(23(24)15-21)10-5-18-6-13-22(14-7-18)25-16-26/h3-4,6-9,11-15H,2H2,1H3.
What are the key properties of 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 357.45 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 129308601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).