5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

C21H22FNO2 — CID 66683022

IUPAC5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(F)c2ccccn2)C1
InChIInChI=1S/C21H22FNO2/c1-12-9-13(2)18(14(3)10-12)19-17(25-4)11-15(21(19)24)20(22)16-7-5-6-8-23-16/h5-10,15,20H,11H2,1-4H3
InChIKeyLYPRCFUWVZHERU-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.66
Rot. Bonds4

About 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one

5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 66683022) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID66683022
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(F)c2ccccn2)C1
InChIInChI=1S/C21H22FNO2/c1-12-9-13(2)18(14(3)10-12)19-17(25-4)11-15(21(19)24)20(22)16-7-5-6-8-23-16/h5-10,15,20H,11H2,1-4H3
InChIKeyLYPRCFUWVZHERU-UHFFFAOYSA-N
XLogP4.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 66683022) is 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)C(C(F)c2ccccn2)C1.
What is the InChIKey of 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is LYPRCFUWVZHERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-12-9-13(2)18(14(3)10-12)19-17(25-4)11-15(21(19)24)20(22)16-7-5-6-8-23-16/h5-10,15,20H,11H2,1-4H3.
What are the key properties of 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 339.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro(pyridin-2-yl)methyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 66683022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).