ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate

C14H15FO4 — CID 176861752

IUPACethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1COc2cc(F)ccc21
InChIInChI=1S/C14H15FO4/c1-2-18-14(17)7-11(16)5-9-8-19-13-6-10(15)3-4-12(9)13/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyQZUOASCJNGDLPO-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate

ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate (PubChem CID 176861752) has the molecular formula C14H15FO4 and a molecular weight of 266.27 g/mol. Its IUPAC name is ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate
PubChem CID176861752
Molecular FormulaC14H15FO4
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Nameethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1COc2cc(F)ccc21
InChIInChI=1S/C14H15FO4/c1-2-18-14(17)7-11(16)5-9-8-19-13-6-10(15)3-4-12(9)13/h3-4,6,9H,2,5,7-8H2,1H3
InChIKeyQZUOASCJNGDLPO-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate (CID 176861752) is ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CC1COc2cc(F)ccc21.
What is the InChIKey of ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate?
The InChIKey is QZUOASCJNGDLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO4/c1-2-18-14(17)7-11(16)5-9-8-19-13-6-10(15)3-4-12(9)13/h3-4,6,9H,2,5,7-8H2,1H3.
What are the key properties of ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate?
ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate has a molecular weight of 266.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-fluoro-2,3-dihydro-1-benzofuran-3-yl)-3-oxobutanoate is sourced from PubChem (CID 176861752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).