4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one

C14H11FO3 — CID 54316717

IUPAC4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1occc1Oc1ccc(F)cc1
InChIInChI=1S/C14H11FO3/c1-10(16)2-7-13-14(8-9-17-13)18-12-5-3-11(15)4-6-12/h2-9H,1H3
InChIKeySOSOJBUXOJXGCA-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.81
Rot. Bonds4

About 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one

4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one (PubChem CID 54316717) has the molecular formula C14H11FO3 and a molecular weight of 246.24 g/mol. Its IUPAC name is 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one
PubChem CID54316717
Molecular FormulaC14H11FO3
Molecular Weight246.24 g/mol
Exact Mass246.07
IUPAC Name4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1occc1Oc1ccc(F)cc1
InChIInChI=1S/C14H11FO3/c1-10(16)2-7-13-14(8-9-17-13)18-12-5-3-11(15)4-6-12/h2-9H,1H3
InChIKeySOSOJBUXOJXGCA-UHFFFAOYSA-N
XLogP3.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one?
The IUPAC name of 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one (CID 54316717) is 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one.
What is the SMILES notation for 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one?
The canonical SMILES for 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one is CC(=O)C=Cc1occc1Oc1ccc(F)cc1.
What is the InChIKey of 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one?
The InChIKey is SOSOJBUXOJXGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3/c1-10(16)2-7-13-14(8-9-17-13)18-12-5-3-11(15)4-6-12/h2-9H,1H3.
What are the key properties of 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one?
4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one has a molecular weight of 246.24 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenoxy)furan-2-yl]but-3-en-2-one is sourced from PubChem (CID 54316717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).