(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate

C12H11FO4 — CID 58566668

IUPAC(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
SMILESCC(=O)OCC1Cc2cc(F)cc(C=O)c2O1
InChIInChI=1S/C12H11FO4/c1-7(15)16-6-11-4-8-2-10(13)3-9(5-14)12(8)17-11/h2-3,5,11H,4,6H2,1H3
InChIKeyPXODIRNQLCXDOR-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.50
Rot. Bonds3

About (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate

(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate (PubChem CID 58566668) has the molecular formula C12H11FO4 and a molecular weight of 238.21 g/mol. Its IUPAC name is (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
PubChem CID58566668
Molecular FormulaC12H11FO4
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate
SMILESCC(=O)OCC1Cc2cc(F)cc(C=O)c2O1
InChIInChI=1S/C12H11FO4/c1-7(15)16-6-11-4-8-2-10(13)3-9(5-14)12(8)17-11/h2-3,5,11H,4,6H2,1H3
InChIKeyPXODIRNQLCXDOR-UHFFFAOYSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The IUPAC name of (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate (CID 58566668) is (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate.
What is the SMILES notation for (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The canonical SMILES for (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate is CC(=O)OCC1Cc2cc(F)cc(C=O)c2O1.
What is the InChIKey of (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
The InChIKey is PXODIRNQLCXDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO4/c1-7(15)16-6-11-4-8-2-10(13)3-9(5-14)12(8)17-11/h2-3,5,11H,4,6H2,1H3.
What are the key properties of (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate?
(5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate has a molecular weight of 238.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-7-formyl-2,3-dihydro-1-benzofuran-2-yl)methyl acetate is sourced from PubChem (CID 58566668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).