hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

C22H20F4O3 — CID 121271418

IUPAChexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(F)c1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C22H20F4O3/c1-2-3-4-5-13-29-21(28)18-7-6-8-20(23)17(18)12-10-15-9-11-16(27)14-19(15)22(24,25)26/h6-9,11,14,27H,2-5,13H2,1H3
InChIKeyNFACSTDSPDVNLD-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.69
Rot. Bonds6

About hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (PubChem CID 121271418) has the molecular formula C22H20F4O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namehexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
PubChem CID121271418
Molecular FormulaC22H20F4O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Namehexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCCCCCOC(=O)c1cccc(F)c1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C22H20F4O3/c1-2-3-4-5-13-29-21(28)18-7-6-8-20(23)17(18)12-10-15-9-11-16(27)14-19(15)22(24,25)26/h6-9,11,14,27H,2-5,13H2,1H3
InChIKeyNFACSTDSPDVNLD-UHFFFAOYSA-N
XLogP5.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
tridecyl 2-fluorobenzoate
CID 579690
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-octyl butanedioate
CID 91726947
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732

Frequently Asked Questions

What is the IUPAC name of hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The IUPAC name of hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (CID 121271418) is hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is CCCCCCOC(=O)c1cccc(F)c1C#Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The InChIKey is NFACSTDSPDVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4O3/c1-2-3-4-5-13-29-21(28)18-7-6-8-20(23)17(18)12-10-15-9-11-16(27)14-19(15)22(24,25)26/h6-9,11,14,27H,2-5,13H2,1H3.
What are the key properties of hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate has a molecular weight of 408.39 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 121271418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).