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

C16H15FO2 — CID 122393192

IUPAC(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(F)cc1)CO2
InChIInChI=1S/C16H15FO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyORSVUJROUXTIAG-YHTPHNNESA-N
MW258.29 g/mol
LogP3.14
Rot. Bonds1

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

(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393192) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393192
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Name(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(F)cc1)CO2
InChIInChI=1S/C16H15FO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyORSVUJROUXTIAG-YHTPHNNESA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(Z)-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]-phenylmethyl] acetate
CID 70697490
4-(4-Fluorophenyl)-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 86065264
(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 122393196
(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 134960745
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223
(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
(3aS,7aR)-4-(3-phenylprop-2-enoyl)-3,3a,4,7a-tetrahydro-1-benzofuran-2,5-dione
CID 90912552
(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393191
(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

Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (CID 122393192) is (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is C[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(F)cc1)CO2.
What is the InChIKey of (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is ORSVUJROUXTIAG-YHTPHNNESA-N. The full InChI is InChI=1S/C16H15FO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1.
What are the key properties of (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 258.29 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).