methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C20H20F4O7S — CID 139746363

IUPACmethyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1OS(=O)(=O)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H20F4O7S/c1-11(5-7-16(25)29-3)4-6-14-13(8-9-21)12(2)15-10-30-19(26)17(15)18(14)31-32(27,28)20(22,23)24/h4,8-9H,5-7,10H2,1-3H3/b9-8?,11-4+
InChIKeyONMGILVCHQSBNN-VUWSQTKZSA-N
MW480.43 g/mol
LogP4.28
Rot. Bonds8

About methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 139746363) has the molecular formula C20H20F4O7S and a molecular weight of 480.43 g/mol. Its IUPAC name is methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID139746363
Molecular FormulaC20H20F4O7S
Molecular Weight480.43 g/mol
Exact Mass480.09
IUPAC Namemethyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1OS(=O)(=O)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C20H20F4O7S/c1-11(5-7-16(25)29-3)4-6-14-13(8-9-21)12(2)15-10-30-19(26)17(15)18(14)31-32(27,28)20(22,23)24/h4,8-9H,5-7,10H2,1-3H3/b9-8?,11-4+
InChIKeyONMGILVCHQSBNN-VUWSQTKZSA-N
XLogP4.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746384
methyl (E)-6-[4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 10840171
6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54175753
methyl (E)-6-[6-(2-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 139746354
6-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 74002151
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
methyl 4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 57184117
methyl (E)-4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-phenyl-1H-2-benzofuran-5-yl]hex-4-enoate
CID 10530370
methyl (E)-6-[6-ethyl-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 86749567
tert-butyl (E)-6-(6-methoxy-4,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 71287248
methyl (E)-6-(4-cyano-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 139746357
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 139746363) is methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(C=CF)c(C)c2c(c1OS(=O)(=O)C(F)(F)F)C(=O)OC2.
What is the InChIKey of methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is ONMGILVCHQSBNN-VUWSQTKZSA-N. The full InChI is InChI=1S/C20H20F4O7S/c1-11(5-7-16(25)29-3)4-6-14-13(8-9-21)12(2)15-10-30-19(26)17(15)18(14)31-32(27,28)20(22,23)24/h4,8-9H,5-7,10H2,1-3H3/b9-8?,11-4+.
What are the key properties of methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 480.43 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[6-(2-fluoroethenyl)-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 139746363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).