3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

C18H17F2NO4 — CID 138023714

IUPAC3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCC1c1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4/c1-11-18(16(22)6-8-24-11)25-10-17(23)21-7-2-3-15(21)13-5-4-12(19)9-14(13)20/h4-6,8-9,15H,2-3,7,10H2,1H3
InChIKeyVBSJPBOIYSXCDU-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.97
Rot. Bonds4

About 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one

3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 138023714) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID138023714
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCCC1c1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4/c1-11-18(16(22)6-8-24-11)25-10-17(23)21-7-2-3-15(21)13-5-4-12(19)9-14(13)20/h4-6,8-9,15H,2-3,7,10H2,1H3
InChIKeyVBSJPBOIYSXCDU-UHFFFAOYSA-N
XLogP2.97
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
2-(2,4-difluorophenoxy)-1-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]ethanone
CID 97131335
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 26818280
5-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methyl-1H-pyridin-4-one
CID 128963558
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
6-[(2S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-1H-pyrimidin-2-one
CID 125010069
[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-(6-methoxypyrimidin-4-yl)methanone
CID 138023713
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 55890319
2-(3-fluorophenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627618
[2-(2,4-difluorophenyl)piperidin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 158337331
1-[2-(4-fluoro-2-methylphenyl)piperidin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 143163536
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one (CID 138023714) is 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCCC1c1ccc(F)cc1F.
What is the InChIKey of 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is VBSJPBOIYSXCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-11-18(16(22)6-8-24-11)25-10-17(23)21-7-2-3-15(21)13-5-4-12(19)9-14(13)20/h4-6,8-9,15H,2-3,7,10H2,1H3.
What are the key properties of 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one?
3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 349.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-difluorophenyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 138023714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).