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

C26H20F4O3 — CID 67556227

IUPAC3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(C#Cc2cccc(C(=O)O)c2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F4O3/c1-25(2,3)21-14-8-16(7-9-17-5-4-6-20(23(17)27)24(31)32)15-22(21)33-19-12-10-18(11-13-19)26(28,29)30/h4-6,8,10-15H,1-3H3,(H,31,32)
InChIKeyKPZJHBMAQCDXKB-UHFFFAOYSA-N
MW456.44 g/mol
LogP7.03
Rot. Bonds3

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

3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid (PubChem CID 67556227) has the molecular formula C26H20F4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid
PubChem CID67556227
Molecular FormulaC26H20F4O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Name3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid
SMILESCC(C)(C)c1ccc(C#Cc2cccc(C(=O)O)c2F)cc1Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20F4O3/c1-25(2,3)21-14-8-16(7-9-17-5-4-6-20(23(17)27)24(31)32)15-22(21)33-19-12-10-18(11-13-19)26(28,29)30/h4-6,8,10-15H,1-3H3,(H,31,32)
InChIKeyKPZJHBMAQCDXKB-UHFFFAOYSA-N
XLogP7.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid (CID 67556227) is 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid is CC(C)(C)c1ccc(C#Cc2cccc(C(=O)O)c2F)cc1Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid?
The InChIKey is KPZJHBMAQCDXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4O3/c1-25(2,3)21-14-8-16(7-9-17-5-4-6-20(23(17)27)24(31)32)15-22(21)33-19-12-10-18(11-13-19)26(28,29)30/h4-6,8,10-15H,1-3H3,(H,31,32).
What are the key properties of 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid?
3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid has a molecular weight of 456.44 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-tert-butyl-3-[4-(trifluoromethyl)phenoxy]phenyl]ethynyl]-2-fluorobenzoic acid is sourced from PubChem (CID 67556227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).