methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate

C21H26F4O3Si — CID 173011547

IUPACmethyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(C(O[SiH](C)C)C(C)(C)C)C(F)=C(F)C(c2ccccc2)C(F)=C1F
InChIInChI=1S/C21H26F4O3Si/c1-20(2,3)18(28-29(5)6)21(19(26)27-4)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,13,18,29H,1-6H3
InChIKeyDCCCPBYFVGBUHB-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.66
Rot. Bonds5

About methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate

methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 173011547) has the molecular formula C21H26F4O3Si and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate
PubChem CID173011547
Molecular FormulaC21H26F4O3Si
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Namemethyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(C(O[SiH](C)C)C(C)(C)C)C(F)=C(F)C(c2ccccc2)C(F)=C1F
InChIInChI=1S/C21H26F4O3Si/c1-20(2,3)18(28-29(5)6)21(19(26)27-4)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,13,18,29H,1-6H3
InChIKeyDCCCPBYFVGBUHB-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.66
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 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate (CID 173011547) is methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(C(O[SiH](C)C)C(C)(C)C)C(F)=C(F)C(c2ccccc2)C(F)=C1F.
What is the InChIKey of methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is DCCCPBYFVGBUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4O3Si/c1-20(2,3)18(28-29(5)6)21(19(26)27-4)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,13,18,29H,1-6H3.
What are the key properties of methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate?
methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 173011547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).