4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

C28H27F3O5 — CID 22898021

About 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate

4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (PubChem CID 22898021) has the molecular formula C28H27F3O5 and a molecular weight of 500.51 g/mol. Its IUPAC name is 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
• PubChem CID: 22898021
• Molecular Formula: C28H27F3O5
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.18
• IUPAC Name: 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)Oc2c(C)cc(Cc3cc(C)c(C)c(C)c3)cc2C)cc1OC(F)(F)F
• InChI: InChI=1S/C28H27F3O5/c1-15-9-20(10-16(2)19(15)5)13-21-11-17(3)25(18(4)12-21)35-26(32)22-7-8-23(27(33)34-6)24(14-22)36-28(29,30)31/h7-12,14H,13H2,1-6H3
• InChIKey: IJOUYQBCHKXDBF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?

The IUPAC name of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate (CID 22898021) is 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?

The canonical SMILES for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc(Cc3cc(C)c(C)c(C)c3)cc2C)cc1OC(F)(F)F.

What is the InChIKey of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?

The InChIKey is IJOUYQBCHKXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O5/c1-15-9-20(10-16(2)19(15)5)13-21-11-17(3)25(18(4)12-21)35-26(32)22-7-8-23(27(33)34-6)24(14-22)36-28(29,30)31/h7-12,14H,13H2,1-6H3.

What are the key properties of 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate?

4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate has a molecular weight of 500.51 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2,6-dimethyl-4-[(3,4,5-trimethylphenyl)methyl]phenyl] 1-O-methyl 2-(trifluoromethoxy)benzene-1,4-dicarboxylate is sourced from PubChem (CID 22898021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).