ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate

C13H13F3O4 — CID 134968200

IUPACethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CO[C@]2(C(F)(F)F)C=CC(=O)C[C@H]12
InChIInChI=1S/C13H13F3O4/c1-2-19-11(18)5-8-7-20-12(13(14,15)16)4-3-9(17)6-10(8)12/h3-5,10H,2,6-7H2,1H3/b8-5+/t10-,12-/m1/s1
InChIKeyJXBHGIBIOQGPGN-GINUYBFQSA-N
MW290.24 g/mol
LogP1.95
Rot. Bonds2

About ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate

ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate (PubChem CID 134968200) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
PubChem CID134968200
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Nameethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CO[C@]2(C(F)(F)F)C=CC(=O)C[C@H]12
InChIInChI=1S/C13H13F3O4/c1-2-19-11(18)5-8-7-20-12(13(14,15)16)4-3-9(17)6-10(8)12/h3-5,10H,2,6-7H2,1H3/b8-5+/t10-,12-/m1/s1
InChIKeyJXBHGIBIOQGPGN-GINUYBFQSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate (CID 134968200) is ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate is CCOC(=O)/C=C1\CO[C@]2(C(F)(F)F)C=CC(=O)C[C@H]12.
What is the InChIKey of ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
The InChIKey is JXBHGIBIOQGPGN-GINUYBFQSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-2-19-11(18)5-8-7-20-12(13(14,15)16)4-3-9(17)6-10(8)12/h3-5,10H,2,6-7H2,1H3/b8-5+/t10-,12-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate?
ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate has a molecular weight of 290.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3aR,7aR)-5-oxo-7a-(trifluoromethyl)-3a,4-dihydro-1-benzofuran-3-ylidene]acetate is sourced from PubChem (CID 134968200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).