ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate

C18H27F3O3Si — CID 15062350

IUPACethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C=C1
InChIInChI=1S/C18H27F3O3Si/c1-6-23-16(22)14(5)15-10-12-17(13-11-15,18(19,20)21)24-25(7-2,8-3)9-4/h10-13H,6-9H2,1-5H3/b15-14-
InChIKeyXJXQASKDEXTIAA-PFONDFGASA-N
MW376.49 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate

ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate (PubChem CID 15062350) has the molecular formula C18H27F3O3Si and a molecular weight of 376.49 g/mol. Its IUPAC name is ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate
PubChem CID15062350
Molecular FormulaC18H27F3O3Si
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Nameethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate
SMILESCCOC(=O)C(C)=C1C=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C=C1
InChIInChI=1S/C18H27F3O3Si/c1-6-23-16(22)14(5)15-10-12-17(13-11-15,18(19,20)21)24-25(7-2,8-3)9-4/h10-13H,6-9H2,1-5H3/b15-14-
InChIKeyXJXQASKDEXTIAA-PFONDFGASA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.31
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate?
The IUPAC name of ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate (CID 15062350) is ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate?
The canonical SMILES for ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate is CCOC(=O)C(C)=C1C=CC(O[Si](CC)(CC)CC)(C(F)(F)F)C=C1.
What is the InChIKey of ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate?
The InChIKey is XJXQASKDEXTIAA-PFONDFGASA-N. The full InChI is InChI=1S/C18H27F3O3Si/c1-6-23-16(22)14(5)15-10-12-17(13-11-15,18(19,20)21)24-25(7-2,8-3)9-4/h10-13H,6-9H2,1-5H3/b15-14-.
What are the key properties of ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate?
ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate has a molecular weight of 376.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-triethylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanoate is sourced from PubChem (CID 15062350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).