3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one

C20H27NO5 — CID 108614622

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccccc1OC
InChIInChI=1S/C20H27NO5/c1-20(2,3)18(23)15-16(13-9-6-7-10-14(13)26-5)21(11-8-12-25-4)19(24)17(15)22/h6-7,9-10,16,22H,8,11-12H2,1-5H3
InChIKeyUMCNHPSPLQMQNO-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.04
Rot. Bonds7

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (PubChem CID 108614622) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
PubChem CID108614622
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccccc1OC
InChIInChI=1S/C20H27NO5/c1-20(2,3)18(23)15-16(13-9-6-7-10-14(13)26-5)21(11-8-12-25-4)19(24)17(15)22/h6-7,9-10,16,22H,8,11-12H2,1-5H3
InChIKeyUMCNHPSPLQMQNO-UHFFFAOYSA-N
XLogP3.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108615317
3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614627
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660323
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 3132696
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614580
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 46949084
2-[3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 44825093
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108614578

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one (CID 108614622) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccccc1OC.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
The InChIKey is UMCNHPSPLQMQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(2,3)18(23)15-16(13-9-6-7-10-14(13)26-5)21(11-8-12-25-4)19(24)17(15)22/h6-7,9-10,16,22H,8,11-12H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one has a molecular weight of 361.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108614622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).