6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C20H23FO4 — CID 16728719

IUPAC6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C20H23FO4/c1-13(22)17-7-6-14(10-18(17)21)8-9-20(15-4-2-3-5-15)12-16(23)11-19(24)25-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3
InChIKeyHCFFQFXEXYUYQL-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.80
Rot. Bonds5

About 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione

6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 16728719) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
PubChem CID16728719
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione
SMILESCC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C20H23FO4/c1-13(22)17-7-6-14(10-18(17)21)8-9-20(15-4-2-3-5-15)12-16(23)11-19(24)25-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3
InChIKeyHCFFQFXEXYUYQL-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.80
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 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The IUPAC name of 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 16728719) is 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione.
What is the SMILES notation for 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The canonical SMILES for 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione is CC(=O)c1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
The InChIKey is HCFFQFXEXYUYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-13(22)17-7-6-14(10-18(17)21)8-9-20(15-4-2-3-5-15)12-16(23)11-19(24)25-20/h6-7,10,15H,2-5,8-9,11-12H2,1H3.
What are the key properties of 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione?
6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 346.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-acetyl-3-fluorophenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 16728719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).