6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione

C18H20F2O3 — CID 16728714

IUPAC6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(F)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C18H20F2O3/c19-15-6-5-12(9-16(15)20)7-8-18(13-3-1-2-4-13)11-14(21)10-17(22)23-18/h5-6,9,13H,1-4,7-8,10-11H2
InChIKeyZJQXKWOVHSIBGE-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.73
Rot. Bonds4

About 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione (PubChem CID 16728714) has the molecular formula C18H20F2O3 and a molecular weight of 322.35 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione
PubChem CID16728714
Molecular FormulaC18H20F2O3
Molecular Weight322.35 g/mol
Exact Mass322.14
IUPAC Name6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(F)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C18H20F2O3/c19-15-6-5-12(9-16(15)20)7-8-18(13-3-1-2-4-13)11-14(21)10-17(22)23-18/h5-6,9,13H,1-4,7-8,10-11H2
InChIKeyZJQXKWOVHSIBGE-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione (CID 16728714) is 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(F)c(F)c2)(C2CCCC2)C1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione?
The InChIKey is ZJQXKWOVHSIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O3/c19-15-6-5-12(9-16(15)20)7-8-18(13-3-1-2-4-13)11-14(21)10-17(22)23-18/h5-6,9,13H,1-4,7-8,10-11H2.
What are the key properties of 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione has a molecular weight of 322.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(3,4-difluorophenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 16728714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).