[4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate

C32H34F6O3 — CID 58184115

About [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate

[4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate (PubChem CID 58184115) has the molecular formula C32H34F6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate.

Molecular Properties

• Compound Name: [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate
• PubChem CID: 58184115
• Molecular Formula: C32H34F6O3
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.24
• IUPAC Name: [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate
• SMILES: CCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(COC=O)cc2)c(C)c1
• InChI: InChI=1S/C32H34F6O3/c1-5-29(6-2,27-13-14-28(22(4)18-27)25-9-7-23(8-10-25)19-41-20-39)26-12-11-24(21(3)17-26)15-16-30(40,31(33,34)35)32(36,37)38/h7-14,17-18,20,40H,5-6,15-16,19H2,1-4H3
• InChIKey: CRIDCRJVPZNOFK-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate?

The IUPAC name of [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate (CID 58184115) is [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate.

What is the SMILES notation for [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate?

The canonical SMILES for [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate is CCC(CC)(c1ccc(CCC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2ccc(COC=O)cc2)c(C)c1.

What is the InChIKey of [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate?

The InChIKey is CRIDCRJVPZNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6O3/c1-5-29(6-2,27-13-14-28(22(4)18-27)25-9-7-23(8-10-25)19-41-20-39)26-12-11-24(21(3)17-26)15-16-30(40,31(33,34)35)32(36,37)38/h7-14,17-18,20,40H,5-6,15-16,19H2,1-4H3.

What are the key properties of [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate?

[4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate has a molecular weight of 580.61 g/mol, XLogP of 8.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]phenyl]pentan-3-yl]phenyl]phenyl]methyl formate is sourced from PubChem (CID 58184115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).