ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

C82H113F9O23Si4 — CID 161231798

IUPACethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCCCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOC(=O)/C(=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(/CO)C(F)(F)F)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2
InChIInChI=1S/C22H29F3O6Si.C20H27F3O5Si.C18H28O4Si.C17H24O5Si.C5H5F3O3/c1-7-29-20(26)16(22(23,24)25)9-8-14-18(28-3)13(2)15-12-31-21(27)17(15)19(14)30-10-11-32(4,5)6;1-12-15-11-28-19(25)16(15)18(27-8-9-29(3,4)5)14(17(12)26-2)7-6-13(10-24)20(21,22)23;1-7-8-13-16(20-3)12(2)14-11-22-18(19)15(14)17(13)21-9-10-23(4,5)6;1-11-13-10-22-17(19)14(13)16(21-8-9-23(3,4)5)12(6-7-18)15(11)20-2;1-2-11-4(10)3(9)5(6,7)8/h9H,7-8,10-12H2,1-6H3;6,24H,7-11H2,1-5H3;7-11H2,1-6H3;7H,6,8-10H2,1-5H3;2H2,1H3/b16-9-;13-6-;;;
InChIKeyUYVQLUYXKCVHIF-UBNVKEKGSA-N
MW1750.11 g/mol
LogP17.56
Rot. Bonds33

About ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one

ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (PubChem CID 161231798) has the molecular formula C82H113F9O23Si4 and a molecular weight of 1750.11 g/mol. Its IUPAC name is ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Nameethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
PubChem CID161231798
Molecular FormulaC82H113F9O23Si4
Molecular Weight1750.11 g/mol
Exact Mass1748.66
IUPAC Nameethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
SMILESCCCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOC(=O)/C(=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(/CO)C(F)(F)F)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2
InChIInChI=1S/C22H29F3O6Si.C20H27F3O5Si.C18H28O4Si.C17H24O5Si.C5H5F3O3/c1-7-29-20(26)16(22(23,24)25)9-8-14-18(28-3)13(2)15-12-31-21(27)17(15)19(14)30-10-11-32(4,5)6;1-12-15-11-28-19(25)16(15)18(27-8-9-29(3,4)5)14(17(12)26-2)7-6-13(10-24)20(21,22)23;1-7-8-13-16(20-3)12(2)14-11-22-18(19)15(14)17(13)21-9-10-23(4,5)6;1-11-13-10-22-17(19)14(13)16(21-8-9-23(3,4)5)12(6-7-18)15(11)20-2;1-2-11-4(10)3(9)5(6,7)8/h9H,7-8,10-12H2,1-6H3;6,24H,7-11H2,1-5H3;7-11H2,1-6H3;7H,6,8-10H2,1-5H3;2H2,1H3/b16-9-;13-6-;;;
InChIKeyUYVQLUYXKCVHIF-UBNVKEKGSA-N
XLogP17.56
TPSA286.01 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001750.11
LogP ≤ 517.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The IUPAC name of ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one (CID 161231798) is ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one.
What is the SMILES notation for ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The canonical SMILES for ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is CCCc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.CCOC(=O)/C(=C/Cc1c(OC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)C(F)(F)F.CCOC(=O)C(=O)C(F)(F)F.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(/CO)C(F)(F)F)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1CC=O)C(=O)OC2.
What is the InChIKey of ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
The InChIKey is UYVQLUYXKCVHIF-UBNVKEKGSA-N. The full InChI is InChI=1S/C22H29F3O6Si.C20H27F3O5Si.C18H28O4Si.C17H24O5Si.C5H5F3O3/c1-7-29-20(26)16(22(23,24)25)9-8-14-18(28-3)13(2)15-12-31-21(27)17(15)19(14)30-10-11-32(4,5)6;1-12-15-11-28-19(25)16(15)18(27-8-9-29(3,4)5)14(17(12)26-2)7-6-13(10-24)20(21,22)23;1-7-8-13-16(20-3)12(2)14-11-22-18(19)15(14)17(13)21-9-10-23(4,5)6;1-11-13-10-22-17(19)14(13)16(21-8-9-23(3,4)5)12(6-7-18)15(11)20-2;1-2-11-4(10)3(9)5(6,7)8/h9H,7-8,10-12H2,1-6H3;6,24H,7-11H2,1-5H3;7-11H2,1-6H3;7H,6,8-10H2,1-5H3;2H2,1H3/b16-9-;13-6-;;;.
What are the key properties of ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one?
ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one has a molecular weight of 1750.11 g/mol, XLogP of 17.56, 33 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-(trifluoromethyl)but-2-enoate;ethyl 3,3,3-trifluoro-2-oxopropanoate;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;5-methoxy-4-methyl-6-propyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;5-methoxy-4-methyl-6-[(Z)-4,4,4-trifluoro-3-(hydroxymethyl)but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one is sourced from PubChem (CID 161231798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).