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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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).