4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

C20H27NO4 — CID 108652478

IUPAC4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1C
InChIInChI=1S/C20H27NO4/c1-5-16(22)17-18(15-10-7-6-9-14(15)4)21(20(24)19(17)23)11-8-12-25-13(2)3/h6-7,9-10,13,18,23H,5,8,11-12H2,1-4H3
InChIKeyFBZDIYWNALTFEL-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.48
Rot. Bonds8

About 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (PubChem CID 108652478) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
PubChem CID108652478
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1C
InChIInChI=1S/C20H27NO4/c1-5-16(22)17-18(15-10-7-6-9-14(15)4)21(20(24)19(17)23)11-8-12-25-13(2)3/h6-7,9-10,13,18,23H,5,8,11-12H2,1-4H3
InChIKeyFBZDIYWNALTFEL-UHFFFAOYSA-N
XLogP3.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.48
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
4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108652217
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108603176
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108652043
1-butyl-4-hydroxy-2-(2-methylphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108652129
4-hydroxy-3-propanoyl-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702788
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108613192
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108652447
4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108610852
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108631711
4-hydroxy-3-(3-phenylpropanoyl)-1-(3-propan-2-yloxypropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702805

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (CID 108652478) is 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1C.
What is the InChIKey of 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The InChIKey is FBZDIYWNALTFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-16(22)17-18(15-10-7-6-9-14(15)4)21(20(24)19(17)23)11-8-12-25-13(2)3/h6-7,9-10,13,18,23H,5,8,11-12H2,1-4H3.
What are the key properties of 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one has a molecular weight of 345.44 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-methylphenyl)-3-propanoyl-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108652478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).