2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

C21H28FNO4 — CID 108603176

IUPAC2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1F
InChIInChI=1S/C21H28FNO4/c1-13(2)12-17(24)18-19(15-8-5-6-9-16(15)22)23(21(26)20(18)25)10-7-11-27-14(3)4/h5-6,8-9,13-14,19,25H,7,10-12H2,1-4H3
InChIKeyLRYLZRJODZDJHT-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.95
Rot. Bonds9

About 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (PubChem CID 108603176) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
PubChem CID108603176
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1F
InChIInChI=1S/C21H28FNO4/c1-13(2)12-17(24)18-19(15-8-5-6-9-16(15)22)23(21(26)20(18)25)10-7-11-27-14(3)4/h5-6,8-9,13-14,19,25H,7,10-12H2,1-4H3
InChIKeyLRYLZRJODZDJHT-UHFFFAOYSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.95
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

2-(2-fluorophenyl)-4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603173
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108652478
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
4-hydroxy-3-(3-methylbutanoyl)-1-(2-propan-2-yloxyethyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625161
4-hydroxy-2-(1H-indol-3-yl)-3-(3-methylbutanoyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108603437
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2-(1-methylindol-3-yl)-2H-pyrrol-5-one
CID 108605873
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108645008

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (CID 108603176) is 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The InChIKey is LRYLZRJODZDJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-13(2)12-17(24)18-19(15-8-5-6-9-16(15)22)23(21(26)20(18)25)10-7-11-27-14(3)4/h5-6,8-9,13-14,19,25H,7,10-12H2,1-4H3.
What are the key properties of 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one has a molecular weight of 377.46 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108603176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).