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

C19H18FNO2 — CID 66682975

IUPAC2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O
InChIInChI=1S/C19H18FNO2/c1-11-7-14(20)8-12(2)17(11)18-16(22)10-13(19(18)23)9-15-5-3-4-6-21-15/h3-8,13,18H,9-10H2,1-2H3
InChIKeyNJFWGDPJGSOZMY-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.32
Rot. Bonds3

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

2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione (PubChem CID 66682975) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
PubChem CID66682975
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
SMILESCc1cc(F)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O
InChIInChI=1S/C19H18FNO2/c1-11-7-14(20)8-12(2)17(11)18-16(22)10-13(19(18)23)9-15-5-3-4-6-21-15/h3-8,13,18H,9-10H2,1-2H3
InChIKeyNJFWGDPJGSOZMY-UHFFFAOYSA-N
XLogP3.32
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.32
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-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione (CID 66682975) is 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione is Cc1cc(F)cc(C)c1C1C(=O)CC(Cc2ccccn2)C1=O.
What is the InChIKey of 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
The InChIKey is NJFWGDPJGSOZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-11-7-14(20)8-12(2)17(11)18-16(22)10-13(19(18)23)9-15-5-3-4-6-21-15/h3-8,13,18H,9-10H2,1-2H3.
What are the key properties of 2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione?
2-(4-fluoro-2,6-dimethylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione has a molecular weight of 311.36 g/mol, XLogP of 3.32, 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-(pyridin-2-ylmethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 66682975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).