4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one

C18H13FO3 — CID 122395833

IUPAC4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one
SMILESO=C1CC(Cc2c(-c3ccc(F)cc3)oc3ccccc23)O1
InChIInChI=1S/C18H13FO3/c19-12-7-5-11(6-8-12)18-15(9-13-10-17(20)21-13)14-3-1-2-4-16(14)22-18/h1-8,13H,9-10H2
InChIKeyMLLVILGGQQUGLA-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.10
Rot. Bonds3

About 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one

4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one (PubChem CID 122395833) has the molecular formula C18H13FO3 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one
PubChem CID122395833
Molecular FormulaC18H13FO3
Molecular Weight296.30 g/mol
Exact Mass296.08
IUPAC Name4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one
SMILESO=C1CC(Cc2c(-c3ccc(F)cc3)oc3ccccc23)O1
InChIInChI=1S/C18H13FO3/c19-12-7-5-11(6-8-12)18-15(9-13-10-17(20)21-13)14-3-1-2-4-16(14)22-18/h1-8,13H,9-10H2
InChIKeyMLLVILGGQQUGLA-UHFFFAOYSA-N
XLogP4.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one (CID 122395833) is 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one is O=C1CC(Cc2c(-c3ccc(F)cc3)oc3ccccc23)O1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one?
The InChIKey is MLLVILGGQQUGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO3/c19-12-7-5-11(6-8-12)18-15(9-13-10-17(20)21-13)14-3-1-2-4-16(14)22-18/h1-8,13H,9-10H2.
What are the key properties of 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one?
4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one has a molecular weight of 296.30 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1-benzofuran-3-yl]methyl]oxetan-2-one is sourced from PubChem (CID 122395833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).