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

C22H29FO3 — CID 58481447

IUPAC5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C)(C(F)C2CCOCC2)C1
InChIInChI=1S/C22H29FO3/c1-13-10-14(2)18(15(3)11-13)19-17(25-5)12-22(4,21(19)24)20(23)16-6-8-26-9-7-16/h10-11,16,20H,6-9,12H2,1-5H3
InChIKeyHBWYFPVCZTUSJW-UHFFFAOYSA-N
MW360.47 g/mol
LogP4.71
Rot. Bonds4

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

5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (PubChem CID 58481447) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
PubChem CID58481447
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
SMILESCOC1=C(c2c(C)cc(C)cc2C)C(=O)C(C)(C(F)C2CCOCC2)C1
InChIInChI=1S/C22H29FO3/c1-13-10-14(2)18(15(3)11-13)19-17(25-5)12-22(4,21(19)24)20(23)16-6-8-26-9-7-16/h10-11,16,20H,6-9,12H2,1-5H3
InChIKeyHBWYFPVCZTUSJW-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one (CID 58481447) is 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is COC1=C(c2c(C)cc(C)cc2C)C(=O)C(C)(C(F)C2CCOCC2)C1.
What is the InChIKey of 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
The InChIKey is HBWYFPVCZTUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO3/c1-13-10-14(2)18(15(3)11-13)19-17(25-5)12-22(4,21(19)24)20(23)16-6-8-26-9-7-16/h10-11,16,20H,6-9,12H2,1-5H3.
What are the key properties of 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one?
5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one has a molecular weight of 360.47 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro(oxan-4-yl)methyl]-3-methoxy-5-methyl-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 58481447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).