ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate

C15H19NO6Si — CID 46894751

IUPACethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C
InChIInChI=1S/C15H19NO6Si/c1-5-21-15(18)14(22-23(2,3)4)10-13(17)11-6-8-12(9-7-11)16(19)20/h6-10H,5H2,1-4H3/b14-10+
InChIKeyPOMXPBBXCUFJIM-GXDHUFHOSA-N
MW337.40 g/mol
LogP3.08
Rot. Bonds7

About ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate

ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate (PubChem CID 46894751) has the molecular formula C15H19NO6Si and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
PubChem CID46894751
Molecular FormulaC15H19NO6Si
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Nameethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
SMILESCCOC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C
InChIInChI=1S/C15H19NO6Si/c1-5-21-15(18)14(22-23(2,3)4)10-13(17)11-6-8-12(9-7-11)16(19)20/h6-10H,5H2,1-4H3/b14-10+
InChIKeyPOMXPBBXCUFJIM-GXDHUFHOSA-N
XLogP3.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The IUPAC name of ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate (CID 46894751) is ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate is CCOC(=O)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)O[Si](C)(C)C.
What is the InChIKey of ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
The InChIKey is POMXPBBXCUFJIM-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H19NO6Si/c1-5-21-15(18)14(22-23(2,3)4)10-13(17)11-6-8-12(9-7-11)16(19)20/h6-10H,5H2,1-4H3/b14-10+.
What are the key properties of ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate?
ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate has a molecular weight of 337.40 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate is sourced from PubChem (CID 46894751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).