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

C20H25FO4 — CID 10360380

IUPAC6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione
SMILESCOCc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C20H25FO4/c1-24-13-15-7-6-14(10-18(15)21)8-9-20(16-4-2-3-5-16)12-17(22)11-19(23)25-20/h6-7,10,16H,2-5,8-9,11-13H2,1H3
InChIKeyDPUMFINFGMKJEA-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.74
Rot. Bonds6

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

6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione (PubChem CID 10360380) has the molecular formula C20H25FO4 and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione
PubChem CID10360380
Molecular FormulaC20H25FO4
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione
SMILESCOCc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIInChI=1S/C20H25FO4/c1-24-13-15-7-6-14(10-18(15)21)8-9-20(16-4-2-3-5-16)12-17(22)11-19(23)25-20/h6-7,10,16H,2-5,8-9,11-13H2,1H3
InChIKeyDPUMFINFGMKJEA-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.74
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 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione (CID 10360380) is 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione is COCc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F.
What is the InChIKey of 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione?
The InChIKey is DPUMFINFGMKJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO4/c1-24-13-15-7-6-14(10-18(15)21)8-9-20(16-4-2-3-5-16)12-17(22)11-19(23)25-20/h6-7,10,16H,2-5,8-9,11-13H2,1H3.
What are the key properties of 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione has a molecular weight of 348.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(methoxymethyl)phenyl]ethyl]oxane-2,4-dione is sourced from PubChem (CID 10360380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).