methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate

C23H35FO3Si — CID 10069930

IUPACmethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)c(C)c2)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H35FO3Si/c1-15-12-16(10-11-19(15)24)18-13-17(27-28(8,9)22(2,3)4)14-23(5,6)20(18)21(25)26-7/h10-13,17,20H,14H2,1-9H3
InChIKeyLGUHGXNOIQQLSG-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.13
Rot. Bonds4

About methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate

methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate (PubChem CID 10069930) has the molecular formula C23H35FO3Si and a molecular weight of 406.61 g/mol. Its IUPAC name is methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate
PubChem CID10069930
Molecular FormulaC23H35FO3Si
Molecular Weight406.61 g/mol
Exact Mass406.23
IUPAC Namemethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)c(C)c2)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C23H35FO3Si/c1-15-12-16(10-11-19(15)24)18-13-17(27-28(8,9)22(2,3)4)14-23(5,6)20(18)21(25)26-7/h10-13,17,20H,14H2,1-9H3
InChIKeyLGUHGXNOIQQLSG-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate (CID 10069930) is methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1C(c2ccc(F)c(C)c2)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is LGUHGXNOIQQLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FO3Si/c1-15-12-16(10-11-19(15)24)18-13-17(27-28(8,9)22(2,3)4)14-23(5,6)20(18)21(25)26-7/h10-13,17,20H,14H2,1-9H3.
What are the key properties of methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate?
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 406.61 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluoro-3-methylphenyl)-6,6-dimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 10069930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).