(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one

C17H15F3O2 — CID 122393196

IUPAC(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C17H15F3O2/c1-16-7-6-14(21)9-15(16)12(10-22-16)8-11-2-4-13(5-3-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyFPORLJVXJALTPM-YHTPHNNESA-N
MW308.30 g/mol
LogP4.02
Rot. Bonds1

About (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393196) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393196
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(C(F)(F)F)cc1)CO2
InChIInChI=1S/C17H15F3O2/c1-16-7-6-14(21)9-15(16)12(10-22-16)8-11-2-4-13(5-3-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyFPORLJVXJALTPM-YHTPHNNESA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Trifluoromethylphenyl)-7-oxabicyclo[3.3.0] oct-1-en-3-one
CID 11254166
(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393192
(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 134960745
Methyl 6-[4-(trifluoromethyl)phenyl]-1,3,3a,4-tetrahydro-2-benzofuran-5-carboxylate
CID 134981754
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223
(R)-4-[4-(Trifluoromethyl)phenyl]-6,6aalpha-dihydro-1H-cyclopenta[c]furan-5(3H)-one
CID 101905888
(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545405
(6S,7aR)-7a-[(2S)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-6-prop-2-ynyl-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545406
methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate
CID 175519763
(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393193
(3E,3aR,7aR)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393199
(3S,3aR,7aR)-3-[1-[dimethyl(phenyl)silyl]ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 132565886

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 122393196) is (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one is C[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(C(F)(F)F)cc1)CO2.
What is the InChIKey of (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is FPORLJVXJALTPM-YHTPHNNESA-N. The full InChI is InChI=1S/C17H15F3O2/c1-16-7-6-14(21)9-15(16)12(10-22-16)8-11-2-4-13(5-3-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1.
What are the key properties of (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 308.30 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).