tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate

C38H46F6O5 — CID 20736159

About tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate

tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate (PubChem CID 20736159) has the molecular formula C38H46F6O5 and a molecular weight of 696.77 g/mol. Its IUPAC name is tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate
• PubChem CID: 20736159
• Molecular Formula: C38H46F6O5
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.32
• IUPAC Name: tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate
• SMILES: CCC(C)(CC(C)(CC(C)(C)c1ccc(O)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(CC(O)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C38H46F6O5/c1-9-34(7,27-12-10-25(11-13-27)22-36(47,37(39,40)41)38(42,43)44)24-35(8,23-33(5,6)26-14-18-29(45)19-15-26)28-16-20-30(21-17-28)48-31(46)49-32(2,3)4/h10-21,45,47H,9,22-24H2,1-8H3
• InChIKey: IGYRVLYGLPCKGO-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate?

The IUPAC name of tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate (CID 20736159) is tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate?

The canonical SMILES for tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate is CCC(C)(CC(C)(CC(C)(C)c1ccc(O)cc1)c1ccc(OC(=O)OC(C)(C)C)cc1)c1ccc(CC(O)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate?

The InChIKey is IGYRVLYGLPCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F6O5/c1-9-34(7,27-12-10-25(11-13-27)22-36(47,37(39,40)41)38(42,43)44)24-35(8,23-33(5,6)26-14-18-29(45)19-15-26)28-16-20-30(21-17-28)48-31(46)49-32(2,3)4/h10-21,45,47H,9,22-24H2,1-8H3.

What are the key properties of tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate?

tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate has a molecular weight of 696.77 g/mol, XLogP of 10.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate is sourced from PubChem (CID 20736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).