4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol

C23H15F2NOS — CID 165392345

IUPAC4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
SMILESCCc1cc(O)ccc1C#Cc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C23H15F2NOS/c1-2-16-11-20(27)10-9-17(16)6-3-15-4-7-18(8-5-15)19-12-21(24)23(26-14-28)22(25)13-19/h4-5,7-13,27H,2H2,1H3
InChIKeyFEPLMBBLCIIAMJ-UHFFFAOYSA-N
MW391.44 g/mol
LogP6.03
Rot. Bonds3

About 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol

4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol (PubChem CID 165392345) has the molecular formula C23H15F2NOS and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol.

Molecular Properties

Compound Name4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
PubChem CID165392345
Molecular FormulaC23H15F2NOS
Molecular Weight391.44 g/mol
Exact Mass391.08
IUPAC Name4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
SMILESCCc1cc(O)ccc1C#Cc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1
InChIInChI=1S/C23H15F2NOS/c1-2-16-11-20(27)10-9-17(16)6-3-15-4-7-18(8-5-15)19-12-21(24)23(26-14-28)22(25)13-19/h4-5,7-13,27H,2H2,1H3
InChIKeyFEPLMBBLCIIAMJ-UHFFFAOYSA-N
XLogP6.03
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-ethyl-4-[2-(4-methylphenyl)ethynyl]phenol
CID 145059476
1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
CID 171752426
4-(4-ethylphenyl)-2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 129308601
5-[3-ethyl-4-[2-(4-propylcyclohexyl)ethynyl]phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 171752412
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 101366720
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-(3,5-difluoro-4-isothiocyanatophenyl)-1,3-difluorobenzene
CID 171752392
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 18521125
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1,3-dichloro-5-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene
CID 170414511

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol?
The IUPAC name of 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol (CID 165392345) is 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol.
What is the SMILES notation for 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol?
The canonical SMILES for 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol is CCc1cc(O)ccc1C#Cc1ccc(-c2cc(F)c(N=C=S)c(F)c2)cc1.
What is the InChIKey of 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol?
The InChIKey is FEPLMBBLCIIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NOS/c1-2-16-11-20(27)10-9-17(16)6-3-15-4-7-18(8-5-15)19-12-21(24)23(26-14-28)22(25)13-19/h4-5,7-13,27H,2H2,1H3.
What are the key properties of 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol?
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol has a molecular weight of 391.44 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol is sourced from PubChem (CID 165392345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).