4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

C20H20FNO2 — CID 66683476

IUPAC4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(F)cn3)C2=O)c(C)c1
InChIInChI=1S/C20H20FNO2/c1-11-6-12(2)18(13(3)7-11)19-17(23)9-14(20(19)24)8-16-5-4-15(21)10-22-16/h4-7,10,14,19H,8-9H2,1-3H3
InChIKeyLOOZGMHGJYABIX-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.63
Rot. Bonds3

About 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione

4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (PubChem CID 66683476) has the molecular formula C20H20FNO2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
PubChem CID66683476
Molecular FormulaC20H20FNO2
Molecular Weight325.38 g/mol
Exact Mass325.15
IUPAC Name4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione
SMILESCc1cc(C)c(C2C(=O)CC(Cc3ccc(F)cn3)C2=O)c(C)c1
InChIInChI=1S/C20H20FNO2/c1-11-6-12(2)18(13(3)7-11)19-17(23)9-14(20(19)24)8-16-5-4-15(21)10-22-16/h4-7,10,14,19H,8-9H2,1-3H3
InChIKeyLOOZGMHGJYABIX-UHFFFAOYSA-N
XLogP3.63
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The IUPAC name of 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione (CID 66683476) is 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The canonical SMILES for 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is Cc1cc(C)c(C2C(=O)CC(Cc3ccc(F)cn3)C2=O)c(C)c1.
What is the InChIKey of 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
The InChIKey is LOOZGMHGJYABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2/c1-11-6-12(2)18(13(3)7-11)19-17(23)9-14(20(19)24)8-16-5-4-15(21)10-22-16/h4-7,10,14,19H,8-9H2,1-3H3.
What are the key properties of 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione?
4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione has a molecular weight of 325.38 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66683476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).