ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate

C25H30O3Si — CID 102582147

IUPACethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=C1/CC(CCc2ccccc2)O[Si]1(C)C)c1ccccc1
InChIInChI=1S/C25H30O3Si/c1-4-27-25(26)18-17-23(21-13-9-6-10-14-21)24-19-22(28-29(24,2)3)16-15-20-11-7-5-8-12-20/h5-14,17-18,22H,4,15-16,19H2,1-3H3/b18-17+,24-23+
InChIKeyQADHLGXJRZMKRT-QZOSNYCWSA-N
MW406.60 g/mol
LogP5.73
Rot. Bonds7

About ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate

ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate (PubChem CID 102582147) has the molecular formula C25H30O3Si and a molecular weight of 406.60 g/mol. Its IUPAC name is ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate
PubChem CID102582147
Molecular FormulaC25H30O3Si
Molecular Weight406.60 g/mol
Exact Mass406.20
IUPAC Nameethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate
SMILESCCOC(=O)/C=C/C(=C1/CC(CCc2ccccc2)O[Si]1(C)C)c1ccccc1
InChIInChI=1S/C25H30O3Si/c1-4-27-25(26)18-17-23(21-13-9-6-10-14-21)24-19-22(28-29(24,2)3)16-15-20-11-7-5-8-12-20/h5-14,17-18,22H,4,15-16,19H2,1-3H3/b18-17+,24-23+
InChIKeyQADHLGXJRZMKRT-QZOSNYCWSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate?
The IUPAC name of ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate (CID 102582147) is ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate is CCOC(=O)/C=C/C(=C1/CC(CCc2ccccc2)O[Si]1(C)C)c1ccccc1.
What is the InChIKey of ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate?
The InChIKey is QADHLGXJRZMKRT-QZOSNYCWSA-N. The full InChI is InChI=1S/C25H30O3Si/c1-4-27-25(26)18-17-23(21-13-9-6-10-14-21)24-19-22(28-29(24,2)3)16-15-20-11-7-5-8-12-20/h5-14,17-18,22H,4,15-16,19H2,1-3H3/b18-17+,24-23+.
What are the key properties of ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate?
ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate has a molecular weight of 406.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-[2,2-dimethyl-5-(2-phenylethyl)oxasilolan-3-ylidene]-4-phenylbut-2-enoate is sourced from PubChem (CID 102582147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).