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

C24H25FO3 — CID 11740512

IUPAC6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(-c3ccccc3)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C24H25FO3/c25-22-14-17(10-11-21(22)18-6-2-1-3-7-18)12-13-24(19-8-4-5-9-19)16-20(26)15-23(27)28-24/h1-3,6-7,10-11,14,19H,4-5,8-9,12-13,15-16H2
InChIKeyFSTYQEGPEGHNGZ-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.26
Rot. Bonds5

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

6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione (PubChem CID 11740512) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione
PubChem CID11740512
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione
SMILESO=C1CC(=O)OC(CCc2ccc(-c3ccccc3)c(F)c2)(C2CCCC2)C1
InChIInChI=1S/C24H25FO3/c25-22-14-17(10-11-21(22)18-6-2-1-3-7-18)12-13-24(19-8-4-5-9-19)16-20(26)15-23(27)28-24/h1-3,6-7,10-11,14,19H,4-5,8-9,12-13,15-16H2
InChIKeyFSTYQEGPEGHNGZ-UHFFFAOYSA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.26
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-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione (CID 11740512) is 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione is O=C1CC(=O)OC(CCc2ccc(-c3ccccc3)c(F)c2)(C2CCCC2)C1.
What is the InChIKey of 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is FSTYQEGPEGHNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c25-22-14-17(10-11-21(22)18-6-2-1-3-7-18)12-13-24(19-8-4-5-9-19)16-20(26)15-23(27)28-24/h1-3,6-7,10-11,14,19H,4-5,8-9,12-13,15-16H2.
What are the key properties of 6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(3-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 380.46 g/mol, XLogP of 5.26, 5 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-fluoro-4-phenylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 11740512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).