methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate

C21H26F4O3Si — CID 173011548

IUPACmethyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C(C)(C)O[SiH2]C(C)(C)C)C(F)=C(F)C(c2ccccc2)=C(F)C1F
InChIInChI=1S/C21H26F4O3Si/c1-19(2,3)29-28-20(4,5)21(18(26)27-6)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,16H,29H2,1-6H3
InChIKeyFPDXKYBJCDUECX-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.13
Rot. Bonds5

About methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate

methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 173011548) has the molecular formula C21H26F4O3Si and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID173011548
Molecular FormulaC21H26F4O3Si
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Namemethyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(C(C)(C)O[SiH2]C(C)(C)C)C(F)=C(F)C(c2ccccc2)=C(F)C1F
InChIInChI=1S/C21H26F4O3Si/c1-19(2,3)29-28-20(4,5)21(18(26)27-6)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,16H,29H2,1-6H3
InChIKeyFPDXKYBJCDUECX-UHFFFAOYSA-N
XLogP5.13
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 ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5,6-trifluoro-1-methoxy-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 175302276
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
dimethyl 1-benzyl-3-methylidenepiperidine-2,2-dicarboxylate
CID 102473910
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
dimethyl 4-methyl-3-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 167304350
methyl (2S)-2-(4-fluorophenyl)-5-oxo-3-phenylfuran-2-carboxylate
CID 135000056
3-O-tert-butyl 2-O-methyl (2R,3R)-2-methyl-5-phenyl-3,4-dihydropyrrole-2,3-dicarboxylate
CID 101441182
methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 170991837
methyl 3-ethyl-6-oxo-5-phenyl-4-(trifluoromethyl)pyridazine-3-carboxylate
CID 90040424

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 173011548) is methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(C(C)(C)O[SiH2]C(C)(C)C)C(F)=C(F)C(c2ccccc2)=C(F)C1F.
What is the InChIKey of methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is FPDXKYBJCDUECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4O3Si/c1-19(2,3)29-28-20(4,5)21(18(26)27-6)16(24)14(22)13(15(23)17(21)25)12-10-8-7-9-11-12/h7-11,16H,29H2,1-6H3.
What are the key properties of methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate?
methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-tert-butylsilyloxypropan-2-yl)-2,3,5,6-tetrafluoro-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 173011548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).