4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C21H25FO4 — CID 152803135

IUPAC4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC(=O)CCC3(F)COC3)C2=O)c(C)c1
InChIInChI=1S/C21H25FO4/c1-12-6-13(2)18(14(3)7-12)19-17(24)9-15(20(19)25)8-16(23)4-5-21(22)10-26-11-21/h6-7,15,19H,4-5,8-11H2,1-3H3
InChIKeySOPAFXVXIMEEEX-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.33
Rot. Bonds6

About 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 152803135) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID152803135
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(CC(=O)CCC3(F)COC3)C2=O)c(C)c1
InChIInChI=1S/C21H25FO4/c1-12-6-13(2)18(14(3)7-12)19-17(24)9-15(20(19)25)8-16(23)4-5-21(22)10-26-11-21/h6-7,15,19H,4-5,8-11H2,1-3H3
InChIKeySOPAFXVXIMEEEX-UHFFFAOYSA-N
XLogP3.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.33
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 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 152803135) is 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(CC(=O)CCC3(F)COC3)C2=O)c(C)c1.
What is the InChIKey of 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is SOPAFXVXIMEEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-12-6-13(2)18(14(3)7-12)19-17(24)9-15(20(19)25)8-16(23)4-5-21(22)10-26-11-21/h6-7,15,19H,4-5,8-11H2,1-3H3.
What are the key properties of 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 360.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorooxetan-3-yl)-2-oxobutyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 152803135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).