1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

C21H29NO5 — CID 108615317

IUPAC1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H29NO5/c1-7-8-12-22-16(13-10-9-11-14(26-5)18(13)27-6)15(17(23)20(22)25)19(24)21(2,3)4/h9-11,16,23H,7-8,12H2,1-6H3
InChIKeyZGGWFXQEPUDTLV-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.81
Rot. Bonds7

About 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one

1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108615317) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108615317
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccc(OC)c1OC
InChIInChI=1S/C21H29NO5/c1-7-8-12-22-16(13-10-9-11-14(26-5)18(13)27-6)15(17(23)20(22)25)19(24)21(2,3)4/h9-11,16,23H,7-8,12H2,1-6H3
InChIKeyZGGWFXQEPUDTLV-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
2-(2,3-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108580522
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627882
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624229
(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7008302
(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1323097
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
CID 108615310
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108652149
(4E)-1-butyl-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 44866231
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580536
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (CID 108615317) is 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1cccc(OC)c1OC.
What is the InChIKey of 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is ZGGWFXQEPUDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-7-8-12-22-16(13-10-9-11-14(26-5)18(13)27-6)15(17(23)20(22)25)19(24)21(2,3)4/h9-11,16,23H,7-8,12H2,1-6H3.
What are the key properties of 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2,3-dimethoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108615317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).