[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate

C26H35F3O3Si — CID 67706895

IUPAC[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1C(C)(C)C
InChIInChI=1S/C26H35F3O3Si/c1-17(30)32-23-21(24(2,3)4)14-19(15-22(23)25(5,6)7)31-16-33(8,9)20-12-10-18(11-13-20)26(27,28)29/h10-15H,16H2,1-9H3
InChIKeyHHBLXYWODRXHGP-UHFFFAOYSA-N
MW480.64 g/mol
LogP6.76
Rot. Bonds5

About [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate

[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate (PubChem CID 67706895) has the molecular formula C26H35F3O3Si and a molecular weight of 480.64 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate
PubChem CID67706895
Molecular FormulaC26H35F3O3Si
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1C(C)(C)C
InChIInChI=1S/C26H35F3O3Si/c1-17(30)32-23-21(24(2,3)4)14-19(15-22(23)25(5,6)7)31-16-33(8,9)20-12-10-18(11-13-20)26(27,28)29/h10-15H,16H2,1-9H3
InChIKeyHHBLXYWODRXHGP-UHFFFAOYSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate (CID 67706895) is [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2ccc(C(F)(F)F)cc2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate?
The InChIKey is HHBLXYWODRXHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3O3Si/c1-17(30)32-23-21(24(2,3)4)14-19(15-22(23)25(5,6)7)31-16-33(8,9)20-12-10-18(11-13-20)26(27,28)29/h10-15H,16H2,1-9H3.
What are the key properties of [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate?
[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate has a molecular weight of 480.64 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate is sourced from PubChem (CID 67706895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).