(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one

C21H21F2NO2 — CID 164666021

IUPAC(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21F2NO2/c1-24-17(9-12-20(24)25)13-19(21(22)23)16-7-10-18(11-8-16)26-14-15-5-3-2-4-6-15/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1
InChIKeyYFEUNMHWCBJKBQ-KRWDZBQOSA-N
MW357.40 g/mol
LogP4.88
Rot. Bonds6

About (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one

(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one (PubChem CID 164666021) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one
PubChem CID164666021
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H21F2NO2/c1-24-17(9-12-20(24)25)13-19(21(22)23)16-7-10-18(11-8-16)26-14-15-5-3-2-4-6-15/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1
InChIKeyYFEUNMHWCBJKBQ-KRWDZBQOSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Fluorophenyl)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 3946238
n-Formylfluoxetine
CID 21904167
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(4-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895830
(2R)-2-methyl-1-[2-(4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 24936098
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 755425
2-(4-Methoxyphenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2908424
3-(4-Heptyloxy-phenyl)-1-methyl-pyrrolidine-2,5-dione
CID 3095544
1-Methyl-3-[4-(3-methylbutoxy)phenyl]pyrrolidine-2,5-dione
CID 3100539
3-(4-Isopropoxy-phenyl)-1-methyl-pyrrolidine-2,5-dione
CID 3105271
N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 4590252
1-(4-Pentoxyphenyl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 9208868
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one (CID 164666021) is (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one is CN1C(=O)CC[C@H]1CC(=C(F)F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one?
The InChIKey is YFEUNMHWCBJKBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-24-17(9-12-20(24)25)13-19(21(22)23)16-7-10-18(11-8-16)26-14-15-5-3-2-4-6-15/h2-8,10-11,17H,9,12-14H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one?
(5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one has a molecular weight of 357.40 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3,3-difluoro-2-(4-phenylmethoxyphenyl)prop-2-enyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 164666021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).