3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

C16H18FNO4 — CID 650972

IUPAC3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(F)c1
InChIInChI=1S/C16H18FNO4/c1-10(19)13-14(11-5-3-6-12(17)9-11)18(7-4-8-22-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3
InChIKeyFSIGWVYFRVOKRV-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.15
Rot. Bonds6

About 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one

3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 650972) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
PubChem CID650972
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(F)c1
InChIInChI=1S/C16H18FNO4/c1-10(19)13-14(11-5-3-6-12(17)9-11)18(7-4-8-22-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3
InChIKeyFSIGWVYFRVOKRV-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-1-benzyl-5-(4-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 2891204
1-benzyl-4-(2,2-dimethylpropanoyl)-5-(2-fluorophenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 4149556
Pyrrol-2(5H)-one, 4-acetyl-1-cyclohexyl-3-hydroxy-5-phenyl-
CID 544948
4-acetyl-3-hydroxy-1-(3-hydroxypropyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 2868300
4-acetyl-3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 2868356
4-Acetyl-5-(2-fluorophenyl)-3-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
CID 610237
3-[3-Acetyl-2-(3-fluoro-phenyl)-4-hydroxy-5-oxo-2,5-dihydro-pyrrol-1-yl]-propionic acid
CID 648150
ethyl (3-acetyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)acetate
CID 664969
ethyl [3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetate
CID 665123
N-[(4-fluorophenyl)methyl]-2-hydroxy-3-oxo-6,7,8,8a-tetrahydro-5H-indolizine-1-carboxamide
CID 54733182
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
CID 54737685
1-benzyl-3-hydroxy-4-(3-methylbutanoyl)-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 4124709

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 650972) is 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(F)c1.
What is the InChIKey of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The InChIKey is FSIGWVYFRVOKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-10(19)13-14(11-5-3-6-12(17)9-11)18(7-4-8-22-2)16(21)15(13)20/h3,5-6,9,14,20H,4,7-8H2,1-2H3.
What are the key properties of 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one?
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 307.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 650972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).