4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one

C15H17FO3 — CID 54477974

IUPAC4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)(C(=O)C=Cc1ccc(F)cc1)C1OCCO1
InChIInChI=1S/C15H17FO3/c1-15(2,14-18-9-10-19-14)13(17)8-5-11-3-6-12(16)7-4-11/h3-8,14H,9-10H2,1-2H3
InChIKeyXMXZLXYTDTXSIA-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.81
Rot. Bonds4

About 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one

4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one (PubChem CID 54477974) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one
PubChem CID54477974
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one
SMILESCC(C)(C(=O)C=Cc1ccc(F)cc1)C1OCCO1
InChIInChI=1S/C15H17FO3/c1-15(2,14-18-9-10-19-14)13(17)8-5-11-3-6-12(16)7-4-11/h3-8,14H,9-10H2,1-2H3
InChIKeyXMXZLXYTDTXSIA-UHFFFAOYSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.81
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-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one (CID 54477974) is 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one is CC(C)(C(=O)C=Cc1ccc(F)cc1)C1OCCO1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one?
The InChIKey is XMXZLXYTDTXSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c1-15(2,14-18-9-10-19-14)13(17)8-5-11-3-6-12(16)7-4-11/h3-8,14H,9-10H2,1-2H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one?
4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one has a molecular weight of 264.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-1-(4-fluorophenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 54477974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).