4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate

C30H28F6O5 — CID 22898016

IUPAC4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C30H28F6O5/c1-15-10-21(11-16(2)19(15)5)28(29(31,32)33,30(34,35)36)22-12-17(3)25(18(4)13-22)41-26(37)20-8-9-23(27(38)40-7)24(14-20)39-6/h8-14H,1-7H3
InChIKeyLRHHUQJCEZFTLA-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.65
Rot. Bonds6

About 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate

4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate (PubChem CID 22898016) has the molecular formula C30H28F6O5 and a molecular weight of 582.54 g/mol. Its IUPAC name is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate
PubChem CID22898016
Molecular FormulaC30H28F6O5
Molecular Weight582.54 g/mol
Exact Mass582.18
IUPAC Name4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C30H28F6O5/c1-15-10-21(11-16(2)19(15)5)28(29(31,32)33,30(34,35)36)22-12-17(3)25(18(4)13-22)41-26(37)20-8-9-23(27(38)40-7)24(14-20)39-6/h8-14H,1-7H3
InChIKeyLRHHUQJCEZFTLA-UHFFFAOYSA-N
XLogP7.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate (CID 22898016) is 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc(C(c3cc(C)c(C)c(C)c3)(C(F)(F)F)C(F)(F)F)cc2C)cc1OC.
What is the InChIKey of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate?
The InChIKey is LRHHUQJCEZFTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6O5/c1-15-10-21(11-16(2)19(15)5)28(29(31,32)33,30(34,35)36)22-12-17(3)25(18(4)13-22)41-26(37)20-8-9-23(27(38)40-7)24(14-20)39-6/h8-14H,1-7H3.
What are the key properties of 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate?
4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate has a molecular weight of 582.54 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[1,1,1,3,3,3-hexafluoro-2-(3,4,5-trimethylphenyl)propan-2-yl]-2,6-dimethylphenyl] 1-O-methyl 2-methoxybenzene-1,4-dicarboxylate is sourced from PubChem (CID 22898016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).