2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

C19H23FO3 — CID 58481502

IUPAC2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C19H23FO3/c1-11-7-15(20)8-12(2)17(11)18-16(21)10-14(19(18)22)9-13-3-5-23-6-4-13/h7-8,13-14,18H,3-6,9-10H2,1-2H3
InChIKeySOZLTVDYWMVMTE-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.50
Rot. Bonds3

About 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione

2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (PubChem CID 58481502) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
PubChem CID58481502
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O
InChIInChI=1S/C19H23FO3/c1-11-7-15(20)8-12(2)17(11)18-16(21)10-14(19(18)22)9-13-3-5-23-6-4-13/h7-8,13-14,18H,3-6,9-10H2,1-2H3
InChIKeySOZLTVDYWMVMTE-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.50
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 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione (CID 58481502) is 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is Cc1cc(F)cc(C)c1C1C(=O)CC(CC2CCOCC2)C1=O.
What is the InChIKey of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is SOZLTVDYWMVMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FO3/c1-11-7-15(20)8-12(2)17(11)18-16(21)10-14(19(18)22)9-13-3-5-23-6-4-13/h7-8,13-14,18H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione?
2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 318.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2,6-dimethylphenyl)-4-(oxan-4-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 58481502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).