6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile

C50H77BrN2O12P2Si2 — CID 162256838

IUPAC6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile
SMILESCCOP(=O)(CC#N)OCC.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CBr)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CC(C#N)P(C)(C)=O)C(=O)OC2
InChIInChI=1S/C24H36NO5PSi.C20H29BrO4Si.C6H12NO3P/c1-16(13-18(14-25)31(4,5)27)9-10-19-22(28-3)17(2)20-15-30-24(26)21(20)23(19)29-11-12-32(6,7)8;1-13(11-21)7-8-15-18(23-3)14(2)16-12-25-20(22)17(16)19(15)24-9-10-26(4,5)6;1-3-9-11(8,6-5-7)10-4-2/h9,18H,10-13,15H2,1-8H3;7H,8-12H2,1-6H3;3-4,6H2,1-2H3/b16-9+;13-7+;
InChIKeyZYRZKJCWTZOGDO-UKQPAVJKSA-N
MW1096.19 g/mol
LogP12.84
Rot. Bonds23

About 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile

6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile (PubChem CID 162256838) has the molecular formula C50H77BrN2O12P2Si2 and a molecular weight of 1096.19 g/mol. Its IUPAC name is 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile.

Molecular Properties

Compound Name6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile
PubChem CID162256838
Molecular FormulaC50H77BrN2O12P2Si2
Molecular Weight1096.19 g/mol
Exact Mass1094.37
IUPAC Name6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile
SMILESCCOP(=O)(CC#N)OCC.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CBr)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CC(C#N)P(C)(C)=O)C(=O)OC2
InChIInChI=1S/C24H36NO5PSi.C20H29BrO4Si.C6H12NO3P/c1-16(13-18(14-25)31(4,5)27)9-10-19-22(28-3)17(2)20-15-30-24(26)21(20)23(19)29-11-12-32(6,7)8;1-13(11-21)7-8-15-18(23-3)14(2)16-12-25-20(22)17(16)19(15)24-9-10-26(4,5)6;1-3-9-11(8,6-5-7)10-4-2/h9,18H,10-13,15H2,1-8H3;7H,8-12H2,1-6H3;3-4,6H2,1-2H3/b16-9+;13-7+;
InChIKeyZYRZKJCWTZOGDO-UKQPAVJKSA-N
XLogP12.84
TPSA189.70 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.19
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile with MolForge

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Related Compounds

3-diethoxyphosphoryl-5-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-propan-2-ylpent-3-enenitrile
CID 87927493
acetonitrile;[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-1-methoxy-4-methyl-1-oxohex-4-en-2-yl]phosphonic acid;methyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-[methoxy(methyl)phosphoryl]-4-methylhex-4-enoate
CID 159515926
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
6-[(E)-4-diphenoxyphosphoryl-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 57459871
2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962431
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
2-[benzyl-[4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl dihydrogen phosphate
CID 140571385
[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl]phosphinic acid
CID 59794522
2-trimethylsilylethyl (E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 142962335
6-[(2E)-3-acetylpenta-2,4-dienyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521382

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile?
The IUPAC name of 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile (CID 162256838) is 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile.
What is the SMILES notation for 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile?
The canonical SMILES for 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile is CCOP(=O)(CC#N)OCC.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CBr)C(=O)OC2.COc1c(C)c2c(c(OCC[Si](C)(C)C)c1C/C=C(\C)CC(C#N)P(C)(C)=O)C(=O)OC2.
What is the InChIKey of 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile?
The InChIKey is ZYRZKJCWTZOGDO-UKQPAVJKSA-N. The full InChI is InChI=1S/C24H36NO5PSi.C20H29BrO4Si.C6H12NO3P/c1-16(13-18(14-25)31(4,5)27)9-10-19-22(28-3)17(2)20-15-30-24(26)21(20)23(19)29-11-12-32(6,7)8;1-13(11-21)7-8-15-18(23-3)14(2)16-12-25-20(22)17(16)19(15)24-9-10-26(4,5)6;1-3-9-11(8,6-5-7)10-4-2/h9,18H,10-13,15H2,1-8H3;7H,8-12H2,1-6H3;3-4,6H2,1-2H3/b16-9+;13-7+;.
What are the key properties of 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile?
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile has a molecular weight of 1096.19 g/mol, XLogP of 12.84, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-bromo-3-methylbut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-diethoxyphosphorylacetonitrile;(E)-2-dimethylphosphoryl-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enenitrile is sourced from PubChem (CID 162256838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).