2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate

C26H21F3O3 — CID 67554268

IUPAC2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate
SMILESCC(C)(C)c1ccc(C#COC(=O)c2ccccc2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F3O3/c1-25(2,3)22-14-9-18(15-16-31-24(30)19-7-5-4-6-8-19)17-23(22)32-21-12-10-20(11-13-21)26(27,28)29/h4-14,17H,1-3H3
InChIKeyLMSQKCJFYXVMNZ-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.96
Rot. Bonds3

About 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate

2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate (PubChem CID 67554268) has the molecular formula C26H21F3O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate.

Molecular Properties

Compound Name2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate
PubChem CID67554268
Molecular FormulaC26H21F3O3
Molecular Weight438.45 g/mol
Exact Mass438.14
IUPAC Name2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate
SMILESCC(C)(C)c1ccc(C#COC(=O)c2ccccc2)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H21F3O3/c1-25(2,3)22-14-9-18(15-16-31-24(30)19-7-5-4-6-8-19)17-23(22)32-21-12-10-20(11-13-21)26(27,28)29/h4-14,17H,1-3H3
InChIKeyLMSQKCJFYXVMNZ-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 67556227
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
methyl 3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenoxy]benzoate
CID 23122339
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976
1-tert-butyl-4-methoxy-2-phenoxybenzene
CID 143202933
1-methoxy-2-[4-(trifluoromethyl)phenoxy]benzene
CID 76546119
ethane;4-[2-[4-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 169108803
3-[2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoylamino]phenoxy]benzoic acid
CID 23122298
(2-tert-butylphenyl) benzoate
CID 734595
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
[2-tert-butyl-5-(trifluoromethyl)phenyl] carbamate
CID 151784104
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate?
The IUPAC name of 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate (CID 67554268) is 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate.
What is the SMILES notation for 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate?
The canonical SMILES for 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate is CC(C)(C)c1ccc(C#COC(=O)c2ccccc2)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate?
The InChIKey is LMSQKCJFYXVMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3O3/c1-25(2,3)22-14-9-18(15-16-31-24(30)19-7-5-4-6-8-19)17-23(22)32-21-12-10-20(11-13-21)26(27,28)29/h4-14,17H,1-3H3.
What are the key properties of 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate?
2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate has a molecular weight of 438.45 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl benzoate is sourced from PubChem (CID 67554268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).