pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate

C22H21F3O3 — CID 145059458

IUPACpentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
SMILESCCCCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C22H21F3O3/c1-3-4-5-12-28-21(27)18-9-7-16(15(2)13-18)6-8-17-10-11-19(26)14-20(17)22(23,24)25/h7,9-11,13-14,26H,3-5,12H2,1-2H3
InChIKeyITESFIVAXNWCNV-UHFFFAOYSA-N
MW390.40 g/mol
LogP5.47
Rot. Bonds5

About pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate

pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate (PubChem CID 145059458) has the molecular formula C22H21F3O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate.

Molecular Properties

Compound Namepentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
PubChem CID145059458
Molecular FormulaC22H21F3O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Namepentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
SMILESCCCCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(C)c1
InChIInChI=1S/C22H21F3O3/c1-3-4-5-12-28-21(27)18-9-7-16(15(2)13-18)6-8-17-10-11-19(26)14-20(17)22(23,24)25/h7,9-11,13-14,26H,3-5,12H2,1-2H3
InChIKeyITESFIVAXNWCNV-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.40
LogP ≤ 55.47
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

hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 121271418
3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
CID 162575478
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
hexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839705
nonyl 4-amino-3-methylbenzoate
CID 63450150
hexyl 3,4-dimethylbenzoate
CID 91752170
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate?
The IUPAC name of pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate (CID 145059458) is pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate.
What is the SMILES notation for pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate?
The canonical SMILES for pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate is CCCCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(C)c1.
What is the InChIKey of pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate?
The InChIKey is ITESFIVAXNWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O3/c1-3-4-5-12-28-21(27)18-9-7-16(15(2)13-18)6-8-17-10-11-19(26)14-20(17)22(23,24)25/h7,9-11,13-14,26H,3-5,12H2,1-2H3.
What are the key properties of pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate?
pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate has a molecular weight of 390.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate is sourced from PubChem (CID 145059458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).