2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one

C16H19FO4 — CID 59457443

IUPAC2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one
SMILESCOC(OC)C(=O)C1CCC(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H19FO4/c1-20-16(21-2)15(19)13-7-6-11(14(13)18)8-10-4-3-5-12(17)9-10/h3-5,9,11,13,16H,6-8H2,1-2H3
InChIKeyJNRWZMUIXKLTST-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.15
Rot. Bonds6

About 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one

2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one (PubChem CID 59457443) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one
PubChem CID59457443
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one
SMILESCOC(OC)C(=O)C1CCC(Cc2cccc(F)c2)C1=O
InChIInChI=1S/C16H19FO4/c1-20-16(21-2)15(19)13-7-6-11(14(13)18)8-10-4-3-5-12(17)9-10/h3-5,9,11,13,16H,6-8H2,1-2H3
InChIKeyJNRWZMUIXKLTST-UHFFFAOYSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one?
The IUPAC name of 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one (CID 59457443) is 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one.
What is the SMILES notation for 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one?
The canonical SMILES for 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one is COC(OC)C(=O)C1CCC(Cc2cccc(F)c2)C1=O.
What is the InChIKey of 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one?
The InChIKey is JNRWZMUIXKLTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-20-16(21-2)15(19)13-7-6-11(14(13)18)8-10-4-3-5-12(17)9-10/h3-5,9,11,13,16H,6-8H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one?
2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one has a molecular weight of 294.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyacetyl)-5-[(3-fluorophenyl)methyl]cyclopentan-1-one is sourced from PubChem (CID 59457443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).