2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione

C17H21FO4 — CID 14154377

IUPAC2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)C(CCC1OCCO1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO4/c1-11(2)16(19)14(7-8-15-21-9-10-22-15)17(20)12-3-5-13(18)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyYSOYJYWLPOGYHW-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.00
Rot. Bonds7

About 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione

2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione (PubChem CID 14154377) has the molecular formula C17H21FO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione
PubChem CID14154377
Molecular FormulaC17H21FO4
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione
SMILESCC(C)C(=O)C(CCC1OCCO1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H21FO4/c1-11(2)16(19)14(7-8-15-21-9-10-22-15)17(20)12-3-5-13(18)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3
InChIKeyYSOYJYWLPOGYHW-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.00
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 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione (CID 14154377) is 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione is CC(C)C(=O)C(CCC1OCCO1)C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione?
The InChIKey is YSOYJYWLPOGYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4/c1-11(2)16(19)14(7-8-15-21-9-10-22-15)17(20)12-3-5-13(18)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3.
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione?
2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione has a molecular weight of 308.35 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethyl]-1-(4-fluorophenyl)-4-methylpentane-1,3-dione is sourced from PubChem (CID 14154377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).