butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal

C50H80NO10PSi2 — CID 173213647

IUPACbutan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
SMILESCCC(=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)CNCCP(=O)(O)OC(C)CC.CCC(C=O)=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C28H48NO6PSi.C22H32O4Si/c1-9-20(4)35-36(31,32)16-14-29-18-22(10-2)12-13-24-23(11-3)21(5)25-19-34-28(30)26(25)27(24)33-15-17-37(6,7)8;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6/h12,20,29H,9-11,13-19H2,1-8H3,(H,31,32);9,13H,7-8,10-12,14H2,1-6H3
InChIKeyKUEDJXJZPGUAPR-UHFFFAOYSA-N
MW942.33 g/mol
LogP11.44
Rot. Bonds25

About butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal

butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal (PubChem CID 173213647) has the molecular formula C50H80NO10PSi2 and a molecular weight of 942.33 g/mol. Its IUPAC name is butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal.

Molecular Properties

Compound Namebutan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
PubChem CID173213647
Molecular FormulaC50H80NO10PSi2
Molecular Weight942.33 g/mol
Exact Mass941.51
IUPAC Namebutan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
SMILESCCC(=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)CNCCP(=O)(O)OC(C)CC.CCC(C=O)=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2
InChIInChI=1S/C28H48NO6PSi.C22H32O4Si/c1-9-20(4)35-36(31,32)16-14-29-18-22(10-2)12-13-24-23(11-3)21(5)25-19-34-28(30)26(25)27(24)33-15-17-37(6,7)8;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6/h12,20,29H,9-11,13-19H2,1-8H3,(H,31,32);9,13H,7-8,10-12,14H2,1-6H3
InChIKeyKUEDJXJZPGUAPR-UHFFFAOYSA-N
XLogP11.44
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.33
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal with MolForge

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Launch Full Analysis

Related Compounds

butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
CID 87871747
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;5-ethyl-6-[(E)-3-(hydroxymethyl)pent-2-enyl]-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;methanol
CID 161244705
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
CID 159454778
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
CID 67010234
[(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-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid
CID 158511185
(2S)-2-[hydroxy-[2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl]phosphoryl]oxypropanoic acid;2-[[(E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid;2-[[(E)-4-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-[(1S)-1-propanoyloxyethoxy]phosphinic acid
CID 158582248
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
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
ethyl (2S)-2-[[2-[[(E)-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]amino]ethyl-phenoxyphosphoryl]amino]propanoate
CID 71210659
ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 143041182
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal?
The IUPAC name of butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal (CID 173213647) is butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal.
What is the SMILES notation for butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal?
The canonical SMILES for butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal is CCC(=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2)CNCCP(=O)(O)OC(C)CC.CCC(C=O)=CCc1c(CC)c(C)c2c(c1OCC[Si](C)(C)C)C(=O)OC2.
What is the InChIKey of butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal?
The InChIKey is KUEDJXJZPGUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48NO6PSi.C22H32O4Si/c1-9-20(4)35-36(31,32)16-14-29-18-22(10-2)12-13-24-23(11-3)21(5)25-19-34-28(30)26(25)27(24)33-15-17-37(6,7)8;1-7-16(13-23)9-10-18-17(8-2)15(3)19-14-26-22(24)20(19)21(18)25-11-12-27(4,5)6/h12,20,29H,9-11,13-19H2,1-8H3,(H,31,32);9,13H,7-8,10-12,14H2,1-6H3.
What are the key properties of butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal?
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal has a molecular weight of 942.33 g/mol, XLogP of 11.44, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal is sourced from PubChem (CID 173213647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).