ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate

C17H17F3O3 — CID 10711215

IUPACethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CC/C(=C\c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C17H17F3O3/c1-3-22-16(21)11(2)15-8-7-14(23-15)10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10H,3,7-8H2,1-2H3/b14-10+,15-11+
InChIKeyXXAMIMKVYJEACF-WFYKWJGLSA-N
MW326.31 g/mol
LogP4.69
Rot. Bonds3

About ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate

ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate (PubChem CID 10711215) has the molecular formula C17H17F3O3 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate
PubChem CID10711215
Molecular FormulaC17H17F3O3
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Nameethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate
SMILESCCOC(=O)/C(C)=C1\CC/C(=C\c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C17H17F3O3/c1-3-22-16(21)11(2)15-8-7-14(23-15)10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10H,3,7-8H2,1-2H3/b14-10+,15-11+
InChIKeyXXAMIMKVYJEACF-WFYKWJGLSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5467230
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diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
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CID 89386202
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
ethyl 2-azido-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-2-enoate
CID 54459072
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
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CID 58277291

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate?
The IUPAC name of ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate (CID 10711215) is ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate.
What is the SMILES notation for ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate?
The canonical SMILES for ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate is CCOC(=O)/C(C)=C1\CC/C(=C\c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate?
The InChIKey is XXAMIMKVYJEACF-WFYKWJGLSA-N. The full InChI is InChI=1S/C17H17F3O3/c1-3-22-16(21)11(2)15-8-7-14(23-15)10-12-5-4-6-13(9-12)17(18,19)20/h4-6,9-10H,3,7-8H2,1-2H3/b14-10+,15-11+.
What are the key properties of ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate?
ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate has a molecular weight of 326.31 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5E)-5-[[3-(trifluoromethyl)phenyl]methylidene]oxolan-2-ylidene]propanoate is sourced from PubChem (CID 10711215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).