(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one

C17H11F3O3 — CID 11759008

IUPAC(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C\c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C17H11F3O3/c1-22-12-5-6-14-13(9-12)16(21)15(23-14)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3/b15-8+
InChIKeyDJDMPHGHCGAVNA-OVCLIPMQSA-N
MW320.27 g/mol
LogP4.33
Rot. Bonds2

About (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one

(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 11759008) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID11759008
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C\c1cccc(C(F)(F)F)c1)O2
InChIInChI=1S/C17H11F3O3/c1-22-12-5-6-14-13(9-12)16(21)15(23-14)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3/b15-8+
InChIKeyDJDMPHGHCGAVNA-OVCLIPMQSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.33
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

(2E)-2-[(3-chlorophenyl)methylidene]-5-methoxy-1-benzofuran-3-one
CID 11108930
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
CID 141294219
2-[[3-(trifluoromethoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 91304244
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 941262
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one (CID 11759008) is (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)C(=O)/C(=C\c1cccc(C(F)(F)F)c1)O2.
What is the InChIKey of (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is DJDMPHGHCGAVNA-OVCLIPMQSA-N. The full InChI is InChI=1S/C17H11F3O3/c1-22-12-5-6-14-13(9-12)16(21)15(23-14)8-10-3-2-4-11(7-10)17(18,19)20/h2-9H,1H3/b15-8+.
What are the key properties of (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
(2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 320.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 11759008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).