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

C18H25NO5 — CID 108660323

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(C)o1
InChIInChI=1S/C18H25NO5/c1-11-7-8-12(24-11)14-13(16(21)18(2,3)4)15(20)17(22)19(14)9-6-10-23-5/h7-8,14,20H,6,9-10H2,1-5H3
InChIKeyVFPSINXLDMJCMQ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.94
Rot. Bonds6

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108660323) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
PubChem CID108660323
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(C)o1
InChIInChI=1S/C18H25NO5/c1-11-7-8-12(24-11)14-13(16(21)18(2,3)4)15(20)17(22)19(14)9-6-10-23-5/h7-8,14,20H,6,9-10H2,1-5H3
InChIKeyVFPSINXLDMJCMQ-UHFFFAOYSA-N
XLogP2.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.94
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

4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108660273
3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609775
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3147634
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660547
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyphenyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659224
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
(2S)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182545
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658876
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6169951
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108618028
(2R)-4-hydroxy-2-(3-hydroxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 6998221

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108660323) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(C)o1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The InChIKey is VFPSINXLDMJCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-7-8-12(24-11)14-13(16(21)18(2,3)4)15(20)17(22)19(14)9-6-10-23-5/h7-8,14,20H,6,9-10H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 335.40 g/mol, XLogP of 2.94, 6 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-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108660323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).