butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid

C24H42NO6PSi — CID 87871747

IUPACbutan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)OC(C)CC)C(=O)OC2
InChIInChI=1S/C24H42NO6PSi/c1-8-17(3)31-32(27,28)14-12-25-11-10-20-19(9-2)18(4)21-16-30-24(26)22(21)23(20)29-13-15-33(5,6)7/h17,25H,8-16H2,1-7H3,(H,27,28)
InChIKeyHWWOAOAMSOCWMI-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.08
Rot. Bonds14

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

butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid (PubChem CID 87871747) has the molecular formula C24H42NO6PSi and a molecular weight of 499.66 g/mol. Its IUPAC name is butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
PubChem CID87871747
Molecular FormulaC24H42NO6PSi
Molecular Weight499.66 g/mol
Exact Mass499.25
IUPAC Namebutan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
SMILESCCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)OC(C)CC)C(=O)OC2
InChIInChI=1S/C24H42NO6PSi/c1-8-17(3)31-32(27,28)14-12-25-11-10-20-19(9-2)18(4)21-16-30-24(26)22(21)23(20)29-13-15-33(5,6)7/h17,25H,8-16H2,1-7H3,(H,27,28)
InChIKeyHWWOAOAMSOCWMI-UHFFFAOYSA-N
XLogP5.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid?
The IUPAC name of 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) is butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid is CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)OC(C)CC)C(=O)OC2.
What is the InChIKey of butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid?
The InChIKey is HWWOAOAMSOCWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42NO6PSi/c1-8-17(3)31-32(27,28)14-12-25-11-10-20-19(9-2)18(4)21-16-30-24(26)22(21)23(20)29-13-15-33(5,6)7/h17,25H,8-16H2,1-7H3,(H,27,28).
What are the key properties of butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid?
butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid has a molecular weight of 499.66 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid is sourced from PubChem (CID 87871747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).