ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C21H17F3O3 — CID 15530344

IUPACethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1(C(=O)C(F)(F)F)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H17F3O3/c1-2-27-19(26)20(18(25)21(22,23)24)11-16-12-7-3-5-9-14(12)17(20)15-10-6-4-8-13(15)16/h3-10,16-17H,2,11H2,1H3
InChIKeyJTXHTURDXPGPTR-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.35
Rot. Bonds3

About ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 15530344) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID15530344
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Nameethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCCOC(=O)C1(C(=O)C(F)(F)F)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C21H17F3O3/c1-2-27-19(26)20(18(25)21(22,23)24)11-16-12-7-3-5-9-14(12)17(20)15-10-6-4-8-13(15)16/h3-10,16-17H,2,11H2,1H3
InChIKeyJTXHTURDXPGPTR-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
3,3,3-trifluoro-2-(15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 176634931
ethyl (2R,6R)-3-azatetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
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diethyl 2-fluorocyclopropane-1,1-dicarboxylate
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CID 58112707
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
ethyl 2-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)acetate
CID 12507120
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
1,1-difluoro-2-oxo-2-[[15-(trifluoromethyl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methoxy]ethanesulfonic acid
CID 166909157

Frequently Asked Questions

What is the IUPAC name of ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 15530344) is ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is CCOC(=O)C1(C(=O)C(F)(F)F)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is JTXHTURDXPGPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O3/c1-2-27-19(26)20(18(25)21(22,23)24)11-16-12-7-3-5-9-14(12)17(20)15-10-6-4-8-13(15)16/h3-10,16-17H,2,11H2,1H3.
What are the key properties of ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 15-(2,2,2-trifluoroacetyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 15530344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).